NPASS drugs

Drug Information

Drug ID:	NPD6868
Drug Name:	Clocortolone Pivalate
Molecular Formula:	C27H36ClFO5
Canonical SMILES:	O=C1C=C[C@]2(C(=C1)[C@@H](F)C[C@@H]1[C@]2(Cl)[C@@H](O)C[C@]2([C@H]1C[C@H]([C@@H]2C(=O)COC(=O)C(C)(C)C)C)C)C
Standard InCHI:	InChI=1S/C27H36ClFO5/c1-14-9-16-17-11-19(29)18-10-15(30)7-8-26(18,6)27(17,28)21(32)12-25(16,5)22(14)20(31)13-34-23(33)24(2,3)4/h7-8,10,14,16-17,19,21-22,32H,9,11-13H2,1-6H3/t14-,16+,17+,19+,21+,22-,25+,26+,27+/m1/s1
Standard InCHIKey:	SXYZQZLHAIHKKY-GSTUPEFVSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6868

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	931
0.2-0.3	3469
0.3-0.4	7992
0.4-0.5	8572
0.5-0.6	4933
0.6-0.7	3911
0.7-0.8	905
0.8-0.85	11
0.85-0.9	1
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	0.8559	NPC2766
Intermediate Similarity	0.8378	NPC44063
Intermediate Similarity	0.8073	NPC114274
Intermediate Similarity	0.8056	NPC305483
Intermediate Similarity	0.8056	NPC328162
Intermediate Similarity	0.8056	NPC96859
Intermediate Similarity	0.8053	NPC475294
Intermediate Similarity	0.8049	NPC156797
Intermediate Similarity	0.8036	NPC235889
Intermediate Similarity	0.8019	NPC168027

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Drug Structure

NPD6868 OpenBabel08211710072D 35 38 0 0 1 0 0 0 0 0999 V2000 -4.1484 -1.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1693 -3.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8756 -3.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0422 -2.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6478 -1.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8239 -0.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4705 0.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6472 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2944 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6472 1.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8239 1.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8239 -1.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5679 -2.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2944 -0.9507 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4705 1.4269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6478 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8239 0.4757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8239 1.4269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9026 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4717 -2.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4717 -1.4263 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4665 -3.8936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2397 -3.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6478 -0.9507 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8239 0.4756 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 1.6876 -0.9744 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 2.8885 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3244 1.9197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1780 -3.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8233 -1.4261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2689 -4.8232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3703 -3.5999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8233 -2.3768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 24 1 0 0 0 0 3 24 1 0 0 0 0 4 24 1 0 0 0 0 6 26 1 0 0 0 0 7 8 2 0 0 0 0 7 15 1 0 0 0 0 8 26 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 10 15 1 0 0 0 0 10 18 2 0 0 0 0 11 17 1 0 0 0 0 11 19 1 0 0 0 0 12 21 1 0 0 0 0 12 25 1 0 0 0 0 13 20 1 0 0 0 0 13 34 1 0 0 0 0 14 1 1 6 0 0 0 14 22 1 0 0 0 0 15 30 2 0 0 0 0 16 17 1 0 0 0 0 16 25 1 1 0 0 0 17 27 1 6 0 0 0 18 19 1 0 0 0 0 18 26 1 0 0 0 0 19 29 1 6 0 0 0 20 22 1 0 0 0 0 20 31 2 0 0 0 0 21 27 1 1 0 0 0 21 32 1 0 0 0 0 22 25 1 1 0 0 0 23 24 1 0 0 0 0 23 33 2 0 0 0 0 23 34 1 0 0 0 0 25 5 1 1 0 0 0 26 27 1 6 0 0 0 27 28 1 6 0 0 0 32 35 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	494.22
ALogP	2.2134
MLogP	3.66
XLogP	3.842
HDA	5
HBD	1
Rotatable Bonds	14
TPSA	80.67
RO5 Violation	0