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:	Approved
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD6335

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	172
0.1-0.2	941
0.2-0.3	3554
0.3-0.4	7703
0.4-0.5	8400
0.5-0.6	4883
0.6-0.7	4199
0.7-0.8	1007
0.8-0.85	29
0.85-0.9	1
0.9-0.95	1
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	0.9083	NPC2766
High Similarity	0.8899	NPC44063
Intermediate Similarity	0.8378	NPC235889
Intermediate Similarity	0.8349	NPC144956
Intermediate Similarity	0.8348	NPC71348
Intermediate Similarity	0.8304	NPC181265
Intermediate Similarity	0.8291	NPC270958
Intermediate Similarity	0.8174	NPC197428
Intermediate Similarity	0.8165	NPC18509
Intermediate Similarity	0.8151	NPC118638

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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
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