NPASS drugs

Drug Information

Drug ID:	NPD4522
Drug Name:	Fluclorolone
Molecular Formula:	C21H25Cl2FO5
Canonical SMILES:	OCC(=O)[C@@]1(O)[C@H](O)C[C@@H]2[C@]1(C)C[C@H](Cl)[C@]1([C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)F)Cl
Standard InCHI:	InChI=1S/C21H25Cl2FO5/c1-18-4-3-10(26)5-13(18)14(24)6-12-11-7-16(27)21(29,17(28)9-25)19(11,2)8-15(22)20(12,18)23/h3-5,11-12,14-16,25,27,29H,6-9H2,1-2H3/t11-,12-,14-,15-,16+,18-,19-,20-,21-/m0/s1
Standard InCHIKey:	VTWKPILBIUBMDS-OTJLYDAYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4522

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	174
0.1-0.2	1058
0.2-0.3	4252
0.3-0.4	9660
0.4-0.5	7545
0.5-0.6	5736
0.6-0.7	2346
0.7-0.8	118
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	0.8421	NPC235077
Intermediate Similarity	0.7845	NPC43285
Intermediate Similarity	0.7845	NPC58370
Intermediate Similarity	0.7748	NPC472824
Intermediate Similarity	0.7739	NPC117185
Intermediate Similarity	0.7712	NPC470257
Intermediate Similarity	0.7687	NPC473396
Intermediate Similarity	0.7632	NPC144956
Intermediate Similarity	0.7615	NPC326627
Intermediate Similarity	0.7615	NPC310010

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Drug Structure

NPD4522 OpenBabel08211705262D 32 35 0 0 1 0 0 0 0 0999 V2000 3.1949 -0.8872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7985 0.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7913 -1.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9931 -1.3816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9936 -3.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5981 -2.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7971 -1.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5973 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7444 1.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7916 -2.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7990 -1.3825 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5978 -1.8433 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1954 -2.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3969 -3.2263 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3961 -0.4604 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7974 -0.4613 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0005 0.9212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.8429 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7988 -0.4609 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3964 -1.3820 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 3.2236 0.0177 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0383 -0.4334 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3972 -4.1820 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6476 2.3793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6194 -3.2421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3936 0.4590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8423 1.2954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7979 0.4604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3926 2.9212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9346 -0.2866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5431 -0.0813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 18 1 0 0 0 0 5 10 1 0 0 0 0 5 13 2 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 9 17 1 0 0 0 0 9 25 1 0 0 0 0 10 26 2 0 0 0 0 11 12 1 0 0 0 0 11 19 1 6 0 0 0 12 20 1 1 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 24 1 1 0 0 0 15 20 1 6 0 0 0 15 22 1 0 0 0 0 16 21 1 1 0 0 0 16 27 1 0 0 0 0 17 28 2 0 0 0 0 18 20 1 1 0 0 0 19 21 1 1 0 0 0 20 23 1 1 0 0 0 21 17 1 6 0 0 0 21 29 1 0 0 0 0 25 30 1 0 0 0 0 27 31 1 0 0 0 0 29 32 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	446.11
ALogP	0.4412
MLogP	2.89
XLogP	2.046
HDA	5
HBD	3
Rotatable Bonds	10
TPSA	94.83
RO5 Violation	0