NPASS drugs

Drug Information

Drug ID:	NPD4758
Drug Name:	CCD-3693
Molecular Formula:	C21H31F3O2
Canonical SMILES:	CC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@@H]1CC[C@](C2)(O)C(F)(F)F
Standard InCHI:	InChI=1S/C21H31F3O2/c1-12(25)17-5-6-18-16-4-3-13-11-20(26,21(22,23)24)10-8-14(13)15(16)7-9-19(17,18)2/h13-18,26H,3-11H2,1-2H3/t13-,14+,15-,16-,17-,18+,19-,20-/m1/s1
Standard InCHIKey:	ILXTYBLMPFRGAC-ZYXUFUNZSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4758

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	171
0.1-0.2	2106
0.2-0.3	10545
0.3-0.4	8507
0.4-0.5	4540
0.5-0.6	3445
0.6-0.7	1314
0.7-0.8	219
0.8-0.85	33
0.85-0.9	10
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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.8696	NPC473225
High Similarity	0.8592	NPC151018
High Similarity	0.8592	NPC58057
High Similarity	0.8592	NPC156277
High Similarity	0.8592	NPC320549
High Similarity	0.8571	NPC131892
High Similarity	0.8571	NPC6120
High Similarity	0.8571	NPC327728
High Similarity	0.8571	NPC213178
High Similarity	0.8571	NPC196197

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Drug Structure

NPD4758 OpenBabel08211705272D 27 30 0 0 1 0 0 0 0 0999 V2000 0.2727 -2.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -1.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6903 2.9251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8455 2.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6883 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6880 0.9753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6895 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3787 0.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8446 -0.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2230 1.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3793 2.9246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8452 -1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5350 2.4372 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5347 1.4618 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6898 0.9743 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8452 1.4623 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8449 -0.4875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0003 0.9748 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2233 2.4367 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0677 2.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7203 3.6482 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0213 2.7209 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3434 3.5765 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8143 -1.5634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0673 1.9488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3680 1.0214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 12 17 1 0 0 0 0 12 25 2 0 0 0 0 13 3 1 1 0 0 0 13 14 1 0 0 0 0 14 8 1 1 0 0 0 14 15 1 0 0 0 0 15 7 1 6 0 0 0 15 16 1 0 0 0 0 16 4 1 1 0 0 0 16 18 1 0 0 0 0 17 19 1 6 0 0 0 18 19 1 6 0 0 0 19 2 1 6 0 0 0 20 21 1 0 0 0 0 20 26 1 1 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 26 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001182
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	372.23
ALogP	0.8818
MLogP	3.22
XLogP	6.911
HDA	2
HBD	1
Rotatable Bonds	8
TPSA	37.3
RO5 Violation	1