NPASS drugs

Drug Information

Drug ID:	NPD5705
Drug Name:	Methadyl Acetate
Molecular Formula:	C23H31NO2
Canonical SMILES:	CCC(C(c1ccccc1)(c1ccccc1)CC(N(C)C)C)OC(=O)C
Standard InCHI:	InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3
Standard InCHIKey:	XBMIVRRWGCYBTQ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; DrugBank

Structural Similarity Between NPASS Natural Products and NPD5705

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	67
0.1-0.2	472
0.2-0.3	1428
0.3-0.4	5859
0.4-0.5	15679
0.5-0.6	6456
0.6-0.7	867
0.7-0.8	60
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.8426	NPC158854
Intermediate Similarity	0.8061	NPC475710
Intermediate Similarity	0.7815	NPC84281
Intermediate Similarity	0.7815	NPC169485
Intermediate Similarity	0.7815	NPC317474
Intermediate Similarity	0.7815	NPC291027
Intermediate Similarity	0.7815	NPC213126
Intermediate Similarity	0.7768	NPC65855
Intermediate Similarity	0.7768	NPC292758
Intermediate Similarity	0.7685	NPC316797
Intermediate Similarity	0.75	NPC322598
Intermediate Similarity	0.7449	NPC170484
Intermediate Similarity	0.7404	NPC9822
Intermediate Similarity	0.74	NPC323103
Intermediate Similarity	0.74	NPC103387
Intermediate Similarity	0.7381	NPC69496
Intermediate Similarity	0.7374	NPC121800
Intermediate Similarity	0.7364	NPC214200
Intermediate Similarity	0.7364	NPC228400
Intermediate Similarity	0.7344	NPC313663
Intermediate Similarity	0.7339	NPC474847
Intermediate Similarity	0.7333	NPC240108
Intermediate Similarity	0.7333	NPC213156
Intermediate Similarity	0.7328	NPC269340
Intermediate Similarity	0.7327	NPC270507
Intermediate Similarity	0.7308	NPC478140
Intermediate Similarity	0.728	NPC65310
Intermediate Similarity	0.728	NPC136453
Intermediate Similarity	0.7257	NPC476198
Intermediate Similarity	0.7236	NPC26285
Intermediate Similarity	0.7222	NPC152850
Intermediate Similarity	0.7222	NPC239990
Intermediate Similarity	0.7222	NPC71933
Intermediate Similarity	0.7222	NPC105114
Intermediate Similarity	0.7222	NPC89923
Intermediate Similarity	0.7222	NPC58674
Intermediate Similarity	0.7213	NPC45777
Intermediate Similarity	0.7213	NPC477061
Intermediate Similarity	0.7209	NPC233910
Intermediate Similarity	0.7209	NPC245836
Intermediate Similarity	0.7154	NPC64897
Intermediate Similarity	0.7154	NPC90693
Intermediate Similarity	0.7143	NPC304760
Intermediate Similarity	0.7132	NPC475578
Intermediate Similarity	0.713	NPC23453
Intermediate Similarity	0.712	NPC285394
Intermediate Similarity	0.7111	NPC473922
Intermediate Similarity	0.7075	NPC231591
Intermediate Similarity	0.7073	NPC190663
Intermediate Similarity	0.7073	NPC80150
Intermediate Similarity	0.7054	NPC157311
Intermediate Similarity	0.7049	NPC310467
Intermediate Similarity	0.7045	NPC127741
Intermediate Similarity	0.7037	NPC475128
Intermediate Similarity	0.7019	NPC294134
Intermediate Similarity	0.7016	NPC314192
Intermediate Similarity	0.7016	NPC316896
Intermediate Similarity	0.7009	NPC24777
Intermediate Similarity	0.7009	NPC172128
Intermediate Similarity	0.7007	NPC328824
Intermediate Similarity	0.7	NPC8761
Intermediate Similarity	0.7	NPC44805
Remote Similarity	0.6967	NPC169328
Remote Similarity	0.6963	NPC161069
Remote Similarity	0.696	NPC160493
Remote Similarity	0.6957	NPC211551
Remote Similarity	0.6957	NPC167336
Remote Similarity	0.6944	NPC119631
Remote Similarity	0.6937	NPC226041
Remote Similarity	0.6929	NPC47667
Remote Similarity	0.6929	NPC4974
Remote Similarity	0.6923	NPC95429
Remote Similarity	0.6911	NPC237420
Remote Similarity	0.6906	NPC476757
Remote Similarity	0.6893	NPC73637
Remote Similarity	0.6893	NPC121478
Remote Similarity	0.6889	NPC239770
Remote Similarity	0.6884	NPC260194
Remote Similarity	0.687	NPC246079
Remote Similarity	0.687	NPC226778
Remote Similarity	0.687	NPC150254
Remote Similarity	0.687	NPC147000
Remote Similarity	0.687	NPC304761
Remote Similarity	0.6866	NPC281104
Remote Similarity	0.6863	NPC184030
Remote Similarity	0.6863	NPC164449
Remote Similarity	0.6857	NPC58616
Remote Similarity	0.6852	NPC258627
Remote Similarity	0.685	NPC307020
Remote Similarity	0.6835	NPC473541
Remote Similarity	0.6827	NPC288903
Remote Similarity	0.6818	NPC474974
Remote Similarity	0.6814	NPC12730
Remote Similarity	0.6814	NPC221825
Remote Similarity	0.681	NPC67043
Remote Similarity	0.6807	NPC319579
Remote Similarity	0.6807	NPC63345
Remote Similarity	0.68	NPC478015
Remote Similarity	0.68	NPC478016
Remote Similarity	0.68	NPC478014
Remote Similarity	0.6797	NPC472414
Remote Similarity	0.6796	NPC231986
Remote Similarity	0.6789	NPC470926
Remote Similarity	0.6786	NPC311242
Remote Similarity	0.6786	NPC270654
Remote Similarity	0.6786	NPC94602
Remote Similarity	0.678	NPC469636
Remote Similarity	0.6772	NPC35996
Remote Similarity	0.6772	NPC472415
Remote Similarity	0.6769	NPC40488
Remote Similarity	0.6763	NPC138775
Remote Similarity	0.6759	NPC220893
Remote Similarity	0.6754	NPC469481
Remote Similarity	0.6752	NPC94751
Remote Similarity	0.6752	NPC142326
Remote Similarity	0.6742	NPC246913
Remote Similarity	0.6729	NPC89377
Remote Similarity	0.6729	NPC96625
Remote Similarity	0.6726	NPC290515
Remote Similarity	0.6726	NPC226096
Remote Similarity	0.6726	NPC164514
Remote Similarity	0.6726	NPC108606
Remote Similarity	0.6726	NPC303611
Remote Similarity	0.6724	NPC194390
Remote Similarity	0.6724	NPC224610
Remote Similarity	0.6724	NPC113326
Remote Similarity	0.6724	NPC88267
Remote Similarity	0.6723	NPC273837
Remote Similarity	0.6716	NPC76785
Remote Similarity	0.6716	NPC260045
Remote Similarity	0.6716	NPC475598
Remote Similarity	0.6716	NPC474855
Remote Similarity	0.6716	NPC151706
Remote Similarity	0.6716	NPC9687
Remote Similarity	0.6716	NPC90194
Remote Similarity	0.6716	NPC293377
Remote Similarity	0.6716	NPC474787
Remote Similarity	0.6716	NPC476102
Remote Similarity	0.6716	NPC118099
Remote Similarity	0.6716	NPC474811
Remote Similarity	0.6716	NPC475318
Remote Similarity	0.6716	NPC49577
Remote Similarity	0.6716	NPC79465
Remote Similarity	0.6716	NPC273907
Remote Similarity	0.6713	NPC275839
Remote Similarity	0.6698	NPC99482
Remote Similarity	0.6697	NPC185501
Remote Similarity	0.6697	NPC84288
Remote Similarity	0.6696	NPC327226
Remote Similarity	0.6695	NPC21929
Remote Similarity	0.6694	NPC273814
Remote Similarity	0.6694	NPC128368
Remote Similarity	0.6692	NPC199738
Remote Similarity	0.6692	NPC210950
Remote Similarity	0.6691	NPC262216
Remote Similarity	0.669	NPC217801
Remote Similarity	0.6667	NPC188010
Remote Similarity	0.6667	NPC321133
Remote Similarity	0.6667	NPC208183
Remote Similarity	0.6667	NPC472318
Remote Similarity	0.6667	NPC323007
Remote Similarity	0.6667	NPC243289
Remote Similarity	0.6667	NPC98911
Remote Similarity	0.6667	NPC476183
Remote Similarity	0.6667	NPC473418
Remote Similarity	0.6667	NPC476042
Remote Similarity	0.6667	NPC325441
Remote Similarity	0.6642	NPC132847
Remote Similarity	0.6641	NPC71271
Remote Similarity	0.664	NPC314992
Remote Similarity	0.6639	NPC182549
Remote Similarity	0.6639	NPC114741
Remote Similarity	0.6638	NPC234305
Remote Similarity	0.6637	NPC293628
Remote Similarity	0.6637	NPC325499
Remote Similarity	0.6637	NPC122493
Remote Similarity	0.6637	NPC10781
Remote Similarity	0.6637	NPC324569
Remote Similarity	0.6636	NPC141607
Remote Similarity	0.6636	NPC187725
Remote Similarity	0.6636	NPC245259
Remote Similarity	0.6618	NPC77992
Remote Similarity	0.6617	NPC42423
Remote Similarity	0.6614	NPC476184
Remote Similarity	0.6614	NPC476281
Remote Similarity	0.6613	NPC242764
Remote Similarity	0.6613	NPC470820
Remote Similarity	0.6613	NPC105141
Remote Similarity	0.6613	NPC2265
Remote Similarity	0.6613	NPC470544
Remote Similarity	0.6612	NPC234376
Remote Similarity	0.661	NPC472316
Remote Similarity	0.661	NPC477251
Remote Similarity	0.661	NPC327481
Remote Similarity	0.661	NPC472315
Remote Similarity	0.661	NPC474376
Remote Similarity	0.661	NPC136962
Remote Similarity	0.661	NPC475203
Remote Similarity	0.6609	NPC225079
Remote Similarity	0.6607	NPC161972

Drug Structure

NPD5705 OpenBabel08211708292D 26 27 0 0 1 0 0 0 0 0999 V2000 1.1880 2.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9643 3.3404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0231 2.2815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 5.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4464 4.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3530 2.2815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9874 -0.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9643 -1.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9874 0.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1523 -1.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4464 -0.8351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1523 0.8351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3172 -0.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4821 -0.8351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9643 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9643 1.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.3404 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0231 1.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3172 0.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3530 1.3172 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4821 0.8351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4821 4.1755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8582 0.8351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1880 0.8351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 4 24 1 0 0 0 0 5 24 1 0 0 0 0 6 22 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 20 2 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 23 1 0 0 0 0 21 23 1 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001137
DrugBank	DB01433
ChEMBL	CHEMBL170179
IUPHAR/BPS
PharmaGKB	PA164746889
KEGG Drug
PubChem CID	10517
ChEBI	135491
CAS Number	509-74-0

Drug Properties

Molecular Weight	353.24
ALogP	-0.457
MLogP	3.66
XLogP	8.594
HDA	3
HBD	0
Rotatable Bonds	14
TPSA	29.54
RO5 Violation	1