NPASS drugs

Drug Information

Drug ID:	NPD6335
Drug Name:	Clobetasol Propionate
Molecular Formula:	C25H32ClFO5
Canonical SMILES:	CCC(=O)O[C@@]1([C@@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F)C(=O)CCl
Standard InCHI:	"InChI=1S/C25H32ClFO5/c1-5-21(31)32-25(20(30)13-26)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,27)19(29)12-23(18,25)4/h8-9,11,14,17-19,29H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24-,25-/m0/s1"
Standard InCHIKey:	CBGUOGMQLZIXBE-XGQKBEPLSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD6335

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	62738
0.1-0.2	142902
0.2-0.3	6036
0.3-0.4	58
0.4-0.5	2
0.5-0.6	2
0.6-0.7	0
0.7-0.8	0
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	0.8308	NPC481929
Intermediate Similarity	0.8308	NPC608433
Remote Similarity	0.5694	NPC331613
Remote Similarity	0.5694	NPC599856

Drug Structure

NPD6335 OpenBabel08211709092D 33 36 0 0 1 0 0 0 0 0999 V2000 -1.7522 2.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6303 0.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2048 -0.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8010 0.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8484 2.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4043 -3.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6030 -2.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8062 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0055 -1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7996 -1.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0060 -3.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6023 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8792 1.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7999 -0.4627 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2053 -2.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8064 -2.7731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6028 -1.8490 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8015 -1.3867 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4035 -0.4618 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0003 0.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2298 2.2197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2050 -1.8486 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8013 -0.4623 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4038 -1.3863 0.0000 C 0 0 2 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 -1.5658 0.5908 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0520 -0.4341 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6368 -3.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 0.0006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6863 1.5426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6740 2.4121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8004 0.4618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2037 0.9251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 14 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 7 17 1 0 0 0 0 8 9 2 0 0 0 0 8 16 1 0 0 0 0 9 22 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 19 1 0 0 0 0 12 23 1 0 0 0 0 13 20 1 0 0 0 0 13 26 1 0 0 0 0 14 25 1 6 0 0 0 15 22 1 0 0 0 0 16 28 2 0 0 0 0 17 18 1 0 0 0 0 17 24 1 1 0 0 0 18 23 1 6 0 0 0 19 24 1 6 0 0 0 19 29 1 0 0 0 0 20 30 2 0 0 0 0 21 31 2 0 0 0 0 21 32 1 0 0 0 0 22 24 1 1 0 0 0 23 25 1 1 0 0 0 24 27 1 1 0 0 0 25 20 1 6 0 0 0 25 32 1 0 0 0 0 29 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001183
DrugBank	DB01013
ChEMBL	CHEMBL1159650
IUPHAR/BPS	7062
PharmaGKB	PA164744375
KEGG Drug	D01272
PubChem CID	0
ChEBI	31414
CAS Number	25122-46-7

Drug Properties

Molecular Weight	466.19
ALogP	0.7159
MLogP	3.44
XLogP	2.976
HDA	5
HBD	1
Rotatable Bonds	12
TPSA	80.67
RO5 Violation	0