NPASS drugs

Drug Information

Drug ID:	NPD4809
Drug Name:
Molecular Formula:	C21H34O2
Canonical SMILES:	O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
Standard InCHI:	InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1
Standard InCHIKey:	AURFZBICLPNKBZ-SYBPFIFISA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4809

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	165
0.1-0.2	1676
0.2-0.3	7475
0.3-0.4	10283
0.4-0.5	4089
0.5-0.6	3816
0.6-0.7	2396
0.7-0.8	790
0.8-0.85	119
0.85-0.9	42
0.9-0.95	25
0.95-1	14

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	1.0	NPC320549
High Similarity	1.0	NPC151018
High Similarity	1.0	NPC58057
High Similarity	1.0	NPC156277
High Similarity	0.9851	NPC232112
High Similarity	0.9706	NPC254340
High Similarity	0.9697	NPC327728
High Similarity	0.9697	NPC6120
High Similarity	0.9697	NPC131892
High Similarity	0.9697	NPC213178

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Drug Structure

NPD4809 OpenBabel08211705272D 24 27 0 0 1 0 0 0 0 0999 V2000 -2.7958 3.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5246 2.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8409 -1.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6823 -0.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2057 1.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2054 0.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6814 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8417 1.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8406 0.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6831 1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8411 -1.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3660 2.9117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -0.9714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6817 -0.9709 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6826 -0.0005 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3657 1.9413 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5240 0.4850 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8414 0.4855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5243 1.4558 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3311 3.0128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5227 -1.4561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2440 -0.8063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 17 1 0 0 0 0 13 22 2 0 0 0 0 14 20 1 6 0 0 0 15 23 1 1 0 0 0 16 5 1 1 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 21 1 6 0 0 0 18 21 1 6 0 0 0 19 20 1 6 0 0 0 20 2 1 6 0 0 0 21 3 1 6 0 0 0 23 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC012876
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	92786
ChEBI
CAS Number

Drug Properties

Molecular Weight	318.26
ALogP	0.3247
MLogP	3.55
XLogP	6.098
HDA	2
HBD	1
Rotatable Bonds	5
TPSA	37.3
RO5 Violation	1