NPASS drugs

Drug Information

Drug ID:	NPD6927
Drug Name:	Gefarnate
Molecular Formula:	C27H44O2
Canonical SMILES:	C/C(=CCCC(=O)OC/C=C(/CCC=C(C)C)C)/CC/C=C(/CCC=C(C)C)C
Standard InCHI:	"InChI=1S/C27H44O2/c1-22(2)12-8-14-24(5)16-10-17-25(6)18-11-19-27(28)29-21-20-26(7)15-9-13-23(3)4/h12-13,16,18,20H,8-11,14-15,17,19,21H2,1-7H3/b24-16+,25-18+,26-20+"
Standard InCHIKey:	ZPACYDRSPFRDHO-ROBAGEODSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6927

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	102119
0.1-0.2	97694
0.2-0.3	10144
0.3-0.4	1492
0.4-0.5	187
0.5-0.6	49
0.6-0.7	23
0.7-0.8	19
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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
Intermediate Similarity	0.8182	NPC135698
Intermediate Similarity	0.8182	NPC573583
Intermediate Similarity	0.7879	NPC58517
Intermediate Similarity	0.7879	NPC145988
Intermediate Similarity	0.7879	NPC197467
Intermediate Similarity	0.7879	NPC72422
Intermediate Similarity	0.7879	NPC151439
Intermediate Similarity	0.7879	NPC180823
Intermediate Similarity	0.7879	NPC230298
Intermediate Similarity	0.7879	NPC524841
Intermediate Similarity	0.7879	NPC565269
Intermediate Similarity	0.7714	NPC508547
Intermediate Similarity	0.7576	NPC204504
Intermediate Similarity	0.7576	NPC103671
Intermediate Similarity	0.7576	NPC568833
Intermediate Similarity	0.75	NPC521200
Intermediate Similarity	0.7273	NPC47946
Intermediate Similarity	0.7273	NPC316732
Intermediate Similarity	0.7273	NPC26600
Intermediate Similarity	0.7222	NPC178151
Intermediate Similarity	0.7222	NPC519693
Remote Similarity	0.6944	NPC95037
Remote Similarity	0.6944	NPC110686
Remote Similarity	0.6944	NPC319739
Remote Similarity	0.6944	NPC219017
Remote Similarity	0.6944	NPC567235
Remote Similarity	0.6667	NPC294271
Remote Similarity	0.6667	NPC63760
Remote Similarity	0.6667	NPC289066
Remote Similarity	0.6667	NPC559538
Remote Similarity	0.6591	NPC100782
Remote Similarity	0.6591	NPC233210
Remote Similarity	0.6486	NPC236338
Remote Similarity	0.6486	NPC544961
Remote Similarity	0.6364	NPC92891
Remote Similarity	0.6364	NPC556282
Remote Similarity	0.6316	NPC273547
Remote Similarity	0.6316	NPC566706
Remote Similarity	0.6098	NPC562084
Remote Similarity	0.6053	NPC317123
Remote Similarity	0.6053	NPC514564
Remote Similarity	0.6053	NPC588873
Remote Similarity	0.6	NPC529303
Remote Similarity	0.6	NPC593338
Remote Similarity	0.5833	NPC105689
Remote Similarity	0.5833	NPC197122
Remote Similarity	0.561	NPC327455
Remote Similarity	0.561	NPC327877
Remote Similarity	0.5526	NPC320070
Remote Similarity	0.5526	NPC112804
Remote Similarity	0.5526	NPC492439
Remote Similarity	0.5526	NPC518359
Remote Similarity	0.5476	NPC218378
Remote Similarity	0.5476	NPC493183
Remote Similarity	0.5417	NPC289126
Remote Similarity	0.5417	NPC518045
Remote Similarity	0.5417	NPC532069
Remote Similarity	0.5405	NPC220171
Remote Similarity	0.5405	NPC133097
Remote Similarity	0.5405	NPC514331
Remote Similarity	0.5405	NPC516388
Remote Similarity	0.5349	NPC321794
Remote Similarity	0.5349	NPC324726
Remote Similarity	0.5349	NPC328437
Remote Similarity	0.5349	NPC328834
Remote Similarity	0.5349	NPC327799
Remote Similarity	0.5349	NPC317956
Remote Similarity	0.5349	NPC328833
Remote Similarity	0.5349	NPC318549
Remote Similarity	0.5349	NPC221379
Remote Similarity	0.5349	NPC325987
Remote Similarity	0.5349	NPC328846
Remote Similarity	0.5349	NPC543002
Remote Similarity	0.5349	NPC576242
Remote Similarity	0.5349	NPC578004
Remote Similarity	0.5349	NPC600969
Remote Similarity	0.5333	NPC523361
Remote Similarity	0.5278	NPC128280
Remote Similarity	0.5278	NPC226527
Remote Similarity	0.5278	NPC518151
Remote Similarity	0.5278	NPC529112
Remote Similarity	0.5263	NPC551077
Remote Similarity	0.5238	NPC497236
Remote Similarity	0.5208	NPC82465
Remote Similarity	0.5208	NPC540019
Remote Similarity	0.5192	NPC482045
Remote Similarity	0.5192	NPC527233
Remote Similarity	0.5192	NPC593468
Remote Similarity	0.5128	NPC515134
Remote Similarity	0.5122	NPC321797
Remote Similarity	0.5122	NPC610812
Remote Similarity	0.5106	NPC271641
Remote Similarity	0.5106	NPC535315

Drug Structure

NPD6927 OpenBabel08211710072D 29 28 0 0 0 0 0 0 0 0999 V2000 -6.9282 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 22 2 0 0 0 0 13 23 2 0 0 0 0 14 24 1 0 0 0 0 15 26 1 0 0 0 0 16 24 2 0 0 0 0 17 25 1 0 0 0 0 18 25 2 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 20 26 2 0 0 0 0 21 29 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	400.33
ALogP	7.0199
MLogP	4.21
XLogP	8.519
HDA	2
HBD	0
Rotatable Bonds	22
TPSA	26.3
RO5 Violation	2