NPASS drugs

Drug Information

Drug ID:	NPD6614
Drug Name:	Clobetasone Butyrate
Molecular Formula:	C26H32ClFO5
Canonical SMILES:	CCCC(=O)O[C@@]1([C@H](C)C[C@H]2[C@]1(C)CC(=O)[C@@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F)C(=O)CCl
Standard InCHI:	InChI=1S/C26H32ClFO5/c1-5-6-22(32)33-26(21(31)14-27)15(2)11-19-18-8-7-16-12-17(29)9-10-23(16,3)25(18,28)20(30)13-24(19,26)4/h9-10,12,15,18-19H,5-8,11,13-14H2,1-4H3/t15-,18+,19-,23+,24+,25-,26+/m1/s1
Standard InCHIKey:	FBRAWBYQGRLCEK-RJFLZJKCSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6614

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	187
0.1-0.2	1264
0.2-0.3	4901
0.3-0.4	11206
0.4-0.5	5700
0.5-0.6	5389
0.6-0.7	2107
0.7-0.8	135
0.8-0.85	1
0.85-0.9	0
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
Intermediate Similarity	0.8469	NPC305039
Intermediate Similarity	0.7778	NPC308351
Intermediate Similarity	0.7778	NPC271266
Intermediate Similarity	0.7679	NPC2766
Intermediate Similarity	0.7624	NPC195640
Intermediate Similarity	0.7619	NPC294266
Intermediate Similarity	0.7589	NPC470269
Intermediate Similarity	0.7576	NPC100297
Intermediate Similarity	0.7573	NPC262043
Intermediate Similarity	0.7568	NPC470267

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Drug Structure

NPD6614 OpenBabel08211710072D 33 36 0 0 1 0 0 0 0 0999 V2000 3.6040 -1.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5042 -0.7664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3623 -0.7664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2863 0.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9000 -1.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9990 -1.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5419 -3.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7214 -2.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -1.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1828 -1.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1828 -3.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7214 0.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5071 1.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5568 -0.7664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3623 -2.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -2.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7214 -1.7138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9010 -1.2401 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5419 -0.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1970 0.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6050 0.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3623 -1.7138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9010 -0.2928 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5419 -1.2401 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 1.4081 1.2678 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.1828 -0.2928 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8237 -3.1349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3623 0.1809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0980 1.2194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3091 0.9751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7040 0.6339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 15 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 10 23 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 20 1 0 0 0 0 13 24 1 0 0 0 0 14 21 1 0 0 0 0 14 27 1 0 0 0 0 15 26 1 6 0 0 0 16 23 1 0 0 0 0 17 29 2 0 0 0 0 18 19 1 0 0 0 0 18 25 1 6 0 0 0 19 24 1 6 0 0 0 20 25 1 0 0 0 0 20 30 2 0 0 0 0 21 31 2 0 0 0 0 22 32 2 0 0 0 0 22 33 1 0 0 0 0 23 25 1 6 0 0 0 24 26 1 6 0 0 0 25 28 1 1 0 0 0 26 21 1 1 0 0 0 26 33 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	478.19
ALogP	0.6472
MLogP	3.55
XLogP	2.938
HDA	5
HBD	0
Rotatable Bonds	12
TPSA	77.51
RO5 Violation	0