NPASS drugs

Drug Information

Drug ID:	NPD5168
Drug Name:	Clocortolone
Molecular Formula:	C22H28ClFO4
Canonical SMILES:	OCC(=O)[C@H]1[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)F)Cl
Standard InCHI:	InChI=1S/C22H28ClFO4/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-21(15,3)22(14,23)18(28)9-20(13,2)19(11)17(27)10-25/h4-5,7,11,13-14,16,18-19,25,28H,6,8-10H2,1-3H3/t11-,13+,14+,16+,18+,19-,20+,21+,22+/m1/s1
Standard InCHIKey:	YMTMADLUXIRMGX-RFPWEZLHSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; DrugBank

Structural Similarity Between NPASS Natural Products and NPD5168

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	149
0.1-0.2	941
0.2-0.3	3758
0.3-0.4	9452
0.4-0.5	8083
0.5-0.6	4870
0.6-0.7	3035
0.7-0.8	588
0.8-0.85	12
0.85-0.9	2
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	0.8586	NPC168027
High Similarity	0.8586	NPC185936
Intermediate Similarity	0.8365	NPC144956
Intermediate Similarity	0.8283	NPC328539
Intermediate Similarity	0.8252	NPC192428
Intermediate Similarity	0.8173	NPC18509
Intermediate Similarity	0.8095	NPC114274
Intermediate Similarity	0.8091	NPC2766
Intermediate Similarity	0.8058	NPC196485
Intermediate Similarity	0.8058	NPC245972

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Drug Structure

NPD5168 OpenBabel08211706322D 30 33 0 0 1 0 0 0 0 0999 V2000 4.1164 1.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6351 1.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8175 0.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4515 -0.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6345 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2691 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6346 -1.8880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8175 -1.4160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8176 1.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5558 2.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2691 0.9434 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4515 -1.4159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6351 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8175 -0.4720 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8176 -1.4160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.8880 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4527 2.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9434 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4527 1.4154 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6351 0.9434 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8176 -0.4720 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 -1.6811 0.9706 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -2.8663 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3598 3.5723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2988 -1.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1535 2.9894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8170 1.4151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0606 4.2032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3453 2.2322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 21 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 21 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 12 1 0 0 0 0 7 15 2 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 9 18 1 0 0 0 0 9 20 1 0 0 0 0 10 17 1 0 0 0 0 10 25 1 0 0 0 0 11 1 1 6 0 0 0 11 19 1 0 0 0 0 12 26 2 0 0 0 0 13 14 1 0 0 0 0 13 20 1 1 0 0 0 14 22 1 6 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 16 24 1 6 0 0 0 17 19 1 0 0 0 0 17 27 2 0 0 0 0 18 22 1 1 0 0 0 18 28 1 0 0 0 0 19 20 1 1 0 0 0 20 2 1 1 0 0 0 21 22 1 6 0 0 0 22 23 1 6 0 0 0 25 29 1 0 0 0 0 28 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001190
DrugBank	DB00838
ChEMBL
IUPHAR/BPS
PharmaGKB	PA164744013
KEGG Drug	D07719
PubChem CID	5311052
ChEBI	59582
CAS Number	4828-27-7

Drug Properties

Molecular Weight	410.17
ALogP	0.288
MLogP	3.22
XLogP	2.355
HDA	4
HBD	2
Rotatable Bonds	9
TPSA	74.6
RO5 Violation	0