NPASS drugs

Drug Information

Drug ID:	NPD4232
Drug Name:
Molecular Formula:	C20H31NO2S
Canonical SMILES:	O=C(C(c1ccsc1)C1CCCCC1)OCCN1CCCCCC1
Standard InCHI:	InChI=1S/C20H31NO2S/c22-20(23-14-13-21-11-6-1-2-7-12-21)19(18-10-15-24-16-18)17-8-4-3-5-9-17/h10,15-17,19H,1-9,11-14H2
Standard InCHIKey:	MMNICIJVQJJHHF-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4232

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	92
0.1-0.2	695
0.2-0.3	2679
0.3-0.4	17641
0.4-0.5	9145
0.5-0.6	620
0.6-0.7	18
0.7-0.8	0
0.8-0.85	0
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
Remote Similarity	0.6744	NPC158854
Remote Similarity	0.6594	NPC291027
Remote Similarity	0.6594	NPC317474
Remote Similarity	0.6594	NPC169485
Remote Similarity	0.6594	NPC84281
Remote Similarity	0.6594	NPC213126
Remote Similarity	0.6503	NPC69496
Remote Similarity	0.6483	NPC245836
Remote Similarity	0.6483	NPC233910
Remote Similarity	0.6338	NPC474847
Remote Similarity	0.6241	NPC190955
Remote Similarity	0.622	NPC322598
Remote Similarity	0.6183	NPC476198
Remote Similarity	0.6092	NPC149571
Remote Similarity	0.609	NPC105717
Remote Similarity	0.6069	NPC65310
Remote Similarity	0.6014	NPC26285
Remote Similarity	0.6014	NPC32356
Remote Similarity	0.5968	NPC9822
Remote Similarity	0.5938	NPC286551
Remote Similarity	0.5918	NPC89923
Remote Similarity	0.5918	NPC239990
Remote Similarity	0.5918	NPC71933
Remote Similarity	0.5918	NPC152850
Remote Similarity	0.5918	NPC105114
Remote Similarity	0.5902	NPC294134
Remote Similarity	0.5897	NPC322878
Remote Similarity	0.5882	NPC281104
Remote Similarity	0.5878	NPC473325
Remote Similarity	0.5874	NPC190663
Remote Similarity	0.5874	NPC80150
Remote Similarity	0.5871	NPC57976
Remote Similarity	0.5871	NPC468984
Remote Similarity	0.585	NPC136453
Remote Similarity	0.5849	NPC283783
Remote Similarity	0.5848	NPC317725
Remote Similarity	0.5848	NPC317362
Remote Similarity	0.5848	NPC326407
Remote Similarity	0.5848	NPC318930
Remote Similarity	0.5846	NPC120203
Remote Similarity	0.5845	NPC310467
Remote Similarity	0.5823	NPC225648
Remote Similarity	0.5823	NPC329761
Remote Similarity	0.5806	NPC269398
Remote Similarity	0.5806	NPC263493
Remote Similarity	0.58	NPC157311
Remote Similarity	0.5794	NPC84288
Remote Similarity	0.5793	NPC160493
Remote Similarity	0.5775	NPC169328
Remote Similarity	0.5769	NPC161069
Remote Similarity	0.5762	NPC8761
Remote Similarity	0.5762	NPC44805
Remote Similarity	0.5738	NPC270507
Remote Similarity	0.5738	NPC288903
Remote Similarity	0.5733	NPC300315
Remote Similarity	0.5732	NPC471516
Remote Similarity	0.5732	NPC476978
Remote Similarity	0.5724	NPC313663
Remote Similarity	0.5723	NPC145113
Remote Similarity	0.5704	NPC67043
Remote Similarity	0.5696	NPC5620
Remote Similarity	0.5696	NPC471680
Remote Similarity	0.5683	NPC269340
Remote Similarity	0.568	NPC322387
Remote Similarity	0.5679	NPC162104
Remote Similarity	0.5669	NPC70940
Remote Similarity	0.5669	NPC274455
Remote Similarity	0.5669	NPC185501
Remote Similarity	0.5669	NPC86670
Remote Similarity	0.5662	NPC475086
Remote Similarity	0.5659	NPC71140
Remote Similarity	0.5659	NPC165538
Remote Similarity	0.5658	NPC23908
Remote Similarity	0.5658	NPC246913
Remote Similarity	0.5656	NPC103387
Remote Similarity	0.5656	NPC323103
Remote Similarity	0.5655	NPC302169
Remote Similarity	0.5649	NPC474787
Remote Similarity	0.5649	NPC476102
Remote Similarity	0.5649	NPC475318
Remote Similarity	0.5649	NPC118099
Remote Similarity	0.5649	NPC260045
Remote Similarity	0.5649	NPC273907
Remote Similarity	0.5649	NPC76785
Remote Similarity	0.5649	NPC49577
Remote Similarity	0.5649	NPC151706
Remote Similarity	0.5649	NPC79465
Remote Similarity	0.5649	NPC9687
Remote Similarity	0.5649	NPC90194
Remote Similarity	0.5649	NPC474855
Remote Similarity	0.5649	NPC293377
Remote Similarity	0.5649	NPC475598
Remote Similarity	0.5649	NPC270654
Remote Similarity	0.5649	NPC474811
Remote Similarity	0.5639	NPC11466
Remote Similarity	0.5635	NPC122427
Remote Similarity	0.5625	NPC138775
Remote Similarity	0.5613	NPC471264
Remote Similarity	0.5613	NPC127741
Remote Similarity	0.5613	NPC471265
Remote Similarity	0.5611	NPC329731
Remote Similarity	0.5611	NPC4910
Remote Similarity	0.5603	NPC35850
Remote Similarity	0.5603	NPC276949

Drug Structure

NPD4232 OpenBabel08211704332D 24 26 0 0 1 0 0 0 0 0999 V2000 -2.6626 0.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1626 1.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 -1.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6737 0.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7972 2.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 -0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9407 0.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8416 2.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1494 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 0.8364 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4487 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 1.8364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 2.3364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 2.3364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 17 1 0 0 0 0 9 17 1 0 0 0 0 10 15 2 0 0 0 0 10 18 1 0 0 0 0 11 21 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 16 18 2 0 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013502
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	349.21
ALogP	-1.3965
MLogP	3.22
XLogP	5.481
HDA	3
HBD	0
Rotatable Bonds	7
TPSA	57.78
RO5 Violation	1