NPASS drugs

Drug Information

Drug ID:	NPD3099
Drug Name:	AH-9700
Molecular Formula:	C18H25N
Canonical SMILES:	Cc1cc2C=C(CCN3CCCC3)CCc2cc1C
Standard InCHI:	InChI=1S/C18H25N/c1-14-11-17-6-5-16(13-18(17)12-15(14)2)7-10-19-8-3-4-9-19/h11-13H,3-10H2,1-2H3
Standard InCHIKey:	XBBXZKVUHBAFSA-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3099

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	287
0.1-0.2	1451
0.2-0.3	7179
0.3-0.4	14926
0.4-0.5	5835
0.5-0.6	995
0.6-0.7	174
0.7-0.8	42
0.8-0.85	1
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	0.8452	NPC231986
Intermediate Similarity	0.7889	NPC60408
Intermediate Similarity	0.7841	NPC104070
Intermediate Similarity	0.7742	NPC470926
Intermediate Similarity	0.7711	NPC54269
Intermediate Similarity	0.7625	NPC113837
Intermediate Similarity	0.7625	NPC289915
Intermediate Similarity	0.7576	NPC239854
Intermediate Similarity	0.7556	NPC133162
Intermediate Similarity	0.7531	NPC6107
Intermediate Similarity	0.7475	NPC474582
Intermediate Similarity	0.7442	NPC271642
Intermediate Similarity	0.7442	NPC110264
Intermediate Similarity	0.7381	NPC226999
Intermediate Similarity	0.7381	NPC1008
Intermediate Similarity	0.7381	NPC87099
Intermediate Similarity	0.7381	NPC39799
Intermediate Similarity	0.7381	NPC193578
Intermediate Similarity	0.7381	NPC280135
Intermediate Similarity	0.7381	NPC135433
Intermediate Similarity	0.7381	NPC158028
Intermediate Similarity	0.7356	NPC249018
Intermediate Similarity	0.7356	NPC3190
Intermediate Similarity	0.7326	NPC98976
Intermediate Similarity	0.7326	NPC276699
Intermediate Similarity	0.7241	NPC139658
Intermediate Similarity	0.7204	NPC258046
Intermediate Similarity	0.7191	NPC159661
Intermediate Similarity	0.7184	NPC474695
Intermediate Similarity	0.716	NPC45756
Intermediate Similarity	0.7159	NPC290638
Intermediate Similarity	0.7143	NPC213570
Intermediate Similarity	0.7143	NPC246822
Intermediate Similarity	0.7143	NPC329430
Intermediate Similarity	0.7143	NPC139416
Intermediate Similarity	0.7126	NPC307195
Intermediate Similarity	0.7111	NPC315216
Intermediate Similarity	0.7073	NPC198023
Intermediate Similarity	0.7073	NPC155172
Intermediate Similarity	0.7073	NPC32312
Intermediate Similarity	0.7059	NPC251490
Intermediate Similarity	0.7011	NPC258492
Intermediate Similarity	0.7011	NPC96835
Remote Similarity	0.6989	NPC169016
Remote Similarity	0.6988	NPC178527
Remote Similarity	0.6951	NPC88566
Remote Similarity	0.6914	NPC54368
Remote Similarity	0.6914	NPC210849
Remote Similarity	0.6914	NPC248705
Remote Similarity	0.6914	NPC238023
Remote Similarity	0.6914	NPC150196
Remote Similarity	0.6914	NPC310758
Remote Similarity	0.6905	NPC267443
Remote Similarity	0.6897	NPC244738
Remote Similarity	0.6897	NPC1901
Remote Similarity	0.6889	NPC66270
Remote Similarity	0.6889	NPC12857
Remote Similarity	0.6889	NPC245896
Remote Similarity	0.6882	NPC474088
Remote Similarity	0.6875	NPC64270
Remote Similarity	0.6869	NPC322040
Remote Similarity	0.686	NPC72670
Remote Similarity	0.686	NPC229235
Remote Similarity	0.6848	NPC242628
Remote Similarity	0.6832	NPC472258
Remote Similarity	0.6829	NPC71009
Remote Similarity	0.6829	NPC66517
Remote Similarity	0.6818	NPC112609
Remote Similarity	0.6818	NPC122327
Remote Similarity	0.6818	NPC113000
Remote Similarity	0.679	NPC147062
Remote Similarity	0.6771	NPC305602
Remote Similarity	0.6771	NPC17497
Remote Similarity	0.6747	NPC21211
Remote Similarity	0.6744	NPC200936
Remote Similarity	0.6739	NPC50063
Remote Similarity	0.6707	NPC135924
Remote Similarity	0.6703	NPC255345
Remote Similarity	0.67	NPC474974
Remote Similarity	0.6667	NPC263385
Remote Similarity	0.6667	NPC8235
Remote Similarity	0.6667	NPC291066
Remote Similarity	0.6638	NPC316896
Remote Similarity	0.6632	NPC267704
Remote Similarity	0.6627	NPC22786
Remote Similarity	0.6627	NPC29680
Remote Similarity	0.6607	NPC246904
Remote Similarity	0.66	NPC473661
Remote Similarity	0.6593	NPC325662
Remote Similarity	0.6593	NPC98269
Remote Similarity	0.6552	NPC473206
Remote Similarity	0.6549	NPC473573
Remote Similarity	0.6548	NPC113670
Remote Similarity	0.6543	NPC65873
Remote Similarity	0.6543	NPC300345
Remote Similarity	0.6543	NPC212114
Remote Similarity	0.6543	NPC120441
Remote Similarity	0.6535	NPC469330
Remote Similarity	0.6526	NPC119677
Remote Similarity	0.6506	NPC246588
Remote Similarity	0.6495	NPC203076
Remote Similarity	0.6477	NPC219246
Remote Similarity	0.6465	NPC298115
Remote Similarity	0.6444	NPC299134
Remote Similarity	0.6436	NPC155232
Remote Similarity	0.6436	NPC153885
Remote Similarity	0.6429	NPC473031
Remote Similarity	0.6421	NPC14326
Remote Similarity	0.642	NPC269586
Remote Similarity	0.642	NPC198841
Remote Similarity	0.64	NPC26224
Remote Similarity	0.6389	NPC167336
Remote Similarity	0.6383	NPC475289
Remote Similarity	0.6383	NPC475573
Remote Similarity	0.6379	NPC264580
Remote Similarity	0.6373	NPC238219
Remote Similarity	0.6364	NPC12429
Remote Similarity	0.6353	NPC50266
Remote Similarity	0.6337	NPC125226
Remote Similarity	0.6337	NPC220596
Remote Similarity	0.6337	NPC133461
Remote Similarity	0.6321	NPC469457
Remote Similarity	0.6311	NPC260233
Remote Similarity	0.6311	NPC256452
Remote Similarity	0.63	NPC470877
Remote Similarity	0.6296	NPC277704
Remote Similarity	0.6296	NPC149436
Remote Similarity	0.6275	NPC323420
Remote Similarity	0.6273	NPC55529
Remote Similarity	0.6265	NPC36357
Remote Similarity	0.6265	NPC114327
Remote Similarity	0.6262	NPC291610
Remote Similarity	0.626	NPC40488
Remote Similarity	0.625	NPC22760
Remote Similarity	0.625	NPC471320
Remote Similarity	0.625	NPC471319
Remote Similarity	0.6239	NPC143516
Remote Similarity	0.6239	NPC474559
Remote Similarity	0.6239	NPC473418
Remote Similarity	0.6238	NPC209764
Remote Similarity	0.6238	NPC121872
Remote Similarity	0.6238	NPC141139
Remote Similarity	0.6238	NPC74936
Remote Similarity	0.6238	NPC159178
Remote Similarity	0.6238	NPC173413
Remote Similarity	0.6238	NPC471307
Remote Similarity	0.6238	NPC78041
Remote Similarity	0.6224	NPC3210
Remote Similarity	0.6218	NPC475915
Remote Similarity	0.6214	NPC7067
Remote Similarity	0.6207	NPC313673
Remote Similarity	0.619	NPC239185
Remote Similarity	0.619	NPC265220
Remote Similarity	0.619	NPC169110
Remote Similarity	0.6182	NPC474973
Remote Similarity	0.6182	NPC474804
Remote Similarity	0.6182	NPC45033
Remote Similarity	0.6182	NPC130898
Remote Similarity	0.618	NPC297358
Remote Similarity	0.6176	NPC284475
Remote Similarity	0.6176	NPC475023
Remote Similarity	0.6176	NPC475059
Remote Similarity	0.617	NPC103488
Remote Similarity	0.6162	NPC307
Remote Similarity	0.6162	NPC160339
Remote Similarity	0.6162	NPC164526
Remote Similarity	0.6161	NPC158854
Remote Similarity	0.6161	NPC292758
Remote Similarity	0.6161	NPC65855
Remote Similarity	0.6147	NPC469974
Remote Similarity	0.6132	NPC75724
Remote Similarity	0.6132	NPC49994
Remote Similarity	0.6132	NPC322598
Remote Similarity	0.6132	NPC134882
Remote Similarity	0.6117	NPC1682
Remote Similarity	0.6117	NPC314690
Remote Similarity	0.6117	NPC188844
Remote Similarity	0.6117	NPC475057
Remote Similarity	0.6111	NPC473962
Remote Similarity	0.61	NPC471638
Remote Similarity	0.6095	NPC185208
Remote Similarity	0.6095	NPC219573
Remote Similarity	0.6092	NPC264470
Remote Similarity	0.6078	NPC172128
Remote Similarity	0.6078	NPC316108
Remote Similarity	0.6078	NPC277277
Remote Similarity	0.6071	NPC473676
Remote Similarity	0.6058	NPC71140
Remote Similarity	0.6058	NPC471309
Remote Similarity	0.6047	NPC200745
Remote Similarity	0.6042	NPC285716
Remote Similarity	0.6042	NPC17408
Remote Similarity	0.6042	NPC157055
Remote Similarity	0.604	NPC157778
Remote Similarity	0.604	NPC153308
Remote Similarity	0.6038	NPC226041
Remote Similarity	0.6038	NPC324602
Remote Similarity	0.6036	NPC191215
Remote Similarity	0.6036	NPC274089
Remote Similarity	0.6033	NPC169485

Drug Structure

External Identifiers

TTD	DIB005694
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	255.20
ALogP	1.4086
MLogP	3.33
XLogP	5.831
HDA	1
HBD	0
Rotatable Bonds	5
TPSA	3.24
RO5 Violation	1