NPASS drugs

Drug Information

Drug ID:	NPD3699
Drug Name:
Molecular Formula:	C19H30O2
Canonical SMILES:	OC1CCC2(C(C1)CCC1C2CCC2(C1CCC2=O)C)C
Standard InCHI:	"InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3"
Standard InCHIKey:	QGXBDMJGAMFCBF-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3699

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	81717
0.1-0.2	115048
0.2-0.3	13776
0.3-0.4	859
0.4-0.5	210
0.5-0.6	83
0.6-0.7	19
0.7-0.8	8
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	11

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC327728
High Similarity	1.0	NPC6120
High Similarity	1.0	NPC131892
High Similarity	1.0	NPC319293
High Similarity	1.0	NPC213178
High Similarity	1.0	NPC297837
High Similarity	1.0	NPC85746
High Similarity	1.0	NPC514524
High Similarity	1.0	NPC604153
High Similarity	1.0	NPC607944
High Similarity	1.0	NPC609680
Intermediate Similarity	0.7083	NPC89310
Intermediate Similarity	0.7083	NPC39488
Intermediate Similarity	0.7083	NPC40065
Intermediate Similarity	0.7021	NPC6875
Intermediate Similarity	0.7021	NPC159789
Intermediate Similarity	0.7021	NPC214535
Intermediate Similarity	0.7021	NPC61872
Intermediate Similarity	0.7021	NPC63743
Remote Similarity	0.6939	NPC309314
Remote Similarity	0.6735	NPC229622
Remote Similarity	0.6735	NPC133922
Remote Similarity	0.6596	NPC320549
Remote Similarity	0.6596	NPC156277
Remote Similarity	0.6596	NPC326136
Remote Similarity	0.6596	NPC58057
Remote Similarity	0.6596	NPC151018
Remote Similarity	0.6596	NPC608270
Remote Similarity	0.6596	NPC609574
Remote Similarity	0.6596	NPC611848
Remote Similarity	0.6458	NPC498665
Remote Similarity	0.6327	NPC507647
Remote Similarity	0.62	NPC254340
Remote Similarity	0.62	NPC602630
Remote Similarity	0.617	NPC288296
Remote Similarity	0.617	NPC53245
Remote Similarity	0.617	NPC493040
Remote Similarity	0.617	NPC606899
Remote Similarity	0.5957	NPC114891
Remote Similarity	0.5957	NPC118632
Remote Similarity	0.5882	NPC266712
Remote Similarity	0.5849	NPC567663
Remote Similarity	0.5833	NPC281540
Remote Similarity	0.5833	NPC159654
Remote Similarity	0.5833	NPC167995
Remote Similarity	0.5833	NPC326080
Remote Similarity	0.5833	NPC118937
Remote Similarity	0.5833	NPC92062
Remote Similarity	0.5741	NPC185120
Remote Similarity	0.5741	NPC192456
Remote Similarity	0.5714	NPC316785
Remote Similarity	0.5714	NPC124893
Remote Similarity	0.5714	NPC510833
Remote Similarity	0.5714	NPC533457
Remote Similarity	0.5714	NPC558617
Remote Similarity	0.5714	NPC568870
Remote Similarity	0.5714	NPC568942
Remote Similarity	0.5714	NPC597615
Remote Similarity	0.56	NPC225804
Remote Similarity	0.56	NPC223277
Remote Similarity	0.56	NPC513859
Remote Similarity	0.56	NPC551050
Remote Similarity	0.5577	NPC270569
Remote Similarity	0.5577	NPC201399
Remote Similarity	0.5517	NPC316783
Remote Similarity	0.549	NPC71460
Remote Similarity	0.549	NPC218585
Remote Similarity	0.549	NPC185767
Remote Similarity	0.549	NPC258026
Remote Similarity	0.549	NPC226981
Remote Similarity	0.549	NPC504805
Remote Similarity	0.549	NPC578468
Remote Similarity	0.5385	NPC185785
Remote Similarity	0.5385	NPC211753
Remote Similarity	0.5385	NPC325450
Remote Similarity	0.5385	NPC327406
Remote Similarity	0.5385	NPC87571
Remote Similarity	0.5385	NPC148174
Remote Similarity	0.5385	NPC132840
Remote Similarity	0.5385	NPC287433
Remote Similarity	0.5385	NPC271763
Remote Similarity	0.5385	NPC36409
Remote Similarity	0.5385	NPC522996
Remote Similarity	0.5385	NPC569519
Remote Similarity	0.5385	NPC587258
Remote Similarity	0.5345	NPC142426
Remote Similarity	0.5345	NPC548423
Remote Similarity	0.5345	NPC565559
Remote Similarity	0.5283	NPC64500
Remote Similarity	0.5283	NPC28170
Remote Similarity	0.5283	NPC322820
Remote Similarity	0.5283	NPC510626
Remote Similarity	0.5283	NPC546188
Remote Similarity	0.5283	NPC551984
Remote Similarity	0.5273	NPC149281
Remote Similarity	0.5273	NPC227550
Remote Similarity	0.5273	NPC324193
Remote Similarity	0.5273	NPC109268
Remote Similarity	0.5263	NPC126642
Remote Similarity	0.5263	NPC299962
Remote Similarity	0.52	NPC323005
Remote Similarity	0.52	NPC607990
Remote Similarity	0.5185	NPC174066
Remote Similarity	0.5185	NPC153942
Remote Similarity	0.5185	NPC205182
Remote Similarity	0.5185	NPC285265
Remote Similarity	0.5185	NPC177676
Remote Similarity	0.5179	NPC242396
Remote Similarity	0.5179	NPC167702
Remote Similarity	0.5179	NPC239511
Remote Similarity	0.5179	NPC280026
Remote Similarity	0.5179	NPC323508
Remote Similarity	0.5179	NPC547968
Remote Similarity	0.5179	NPC567922
Remote Similarity	0.5179	NPC570607
Remote Similarity	0.5179	NPC608481
Remote Similarity	0.5091	NPC122200
Remote Similarity	0.5091	NPC245212
Remote Similarity	0.5091	NPC117987
Remote Similarity	0.5091	NPC510932
Remote Similarity	0.5091	NPC549216

Drug Structure

NPD3699 OpenBabel08211703112D 22 25 0 0 1 0 0 0 0 0999 V2000 2.5147 -0.4475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6772 -2.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8389 -2.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6749 -0.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6752 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1902 -1.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6764 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3525 -0.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8381 0.4841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3530 -2.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5153 -2.4182 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1905 -2.4178 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8386 -1.4509 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0003 -0.9672 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6767 -0.9668 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8383 0.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5150 -1.4504 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0284 -2.9011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8389 1.4837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -2.4171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 18 1 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 21 2 0 0 0 0 20 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC009675
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	225
ChEBI
CAS Number

Drug Properties

Molecular Weight	290.22
ALogP	0.2387
MLogP	3.33
XLogP	4.3
HDA	2
HBD	1
Rotatable Bonds	3
TPSA	37.3
RO5 Violation	0