NPASS drugs

Drug Information

Drug ID:	NPD4633
Drug Name:	Fluprednisolone
Molecular Formula:	C21H27FO5
Canonical SMILES:	OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)F
Standard InCHI:	InChI=1S/C21H27FO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15-16,18,23,25,27H,4,6,8-10H2,1-2H3/t12-,13-,15-,16-,18+,19-,20-,21-/m0/s1
Standard InCHIKey:	MYYIMZRZXIQBGI-HVIRSNARSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4633

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	145
0.1-0.2	844
0.2-0.3	3240
0.3-0.4	6962
0.4-0.5	9003
0.5-0.6	4537
0.6-0.7	4202
0.7-0.8	1739
0.8-0.85	192
0.85-0.9	19
0.9-0.95	5
0.95-1	2

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	0.9787	NPC144956
High Similarity	0.9574	NPC18509
High Similarity	0.94	NPC2766
High Similarity	0.9307	NPC235077
High Similarity	0.92	NPC44063
High Similarity	0.9043	NPC168027
High Similarity	0.9043	NPC185936
High Similarity	0.89	NPC311612
High Similarity	0.8835	NPC214644
High Similarity	0.883	NPC326627

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Drug Structure

NPD4633 OpenBabel08211705262D 30 33 0 0 1 0 0 0 0 0999 V2000 3.3759 0.9385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8440 -0.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0627 1.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8428 1.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2193 1.4611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8428 0.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2194 3.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6880 2.9229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6880 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9255 -1.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0628 2.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6880 1.9484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8440 1.4612 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3760 2.9229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5320 3.4101 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5320 0.4872 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0003 -0.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5320 1.4611 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3760 1.9484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8440 0.4872 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 2.5320 4.4200 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1276 -2.2269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9374 3.4277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3754 0.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7240 -1.6247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8431 -0.4867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4039 -2.8781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3754 -0.9737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7690 -0.1859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 20 1 0 0 0 0 3 5 2 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 5 19 1 0 0 0 0 6 21 1 0 0 0 0 7 11 1 0 0 0 0 7 14 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 20 1 0 0 0 0 10 17 1 0 0 0 0 10 23 1 0 0 0 0 11 24 2 0 0 0 0 12 8 1 6 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 13 20 1 1 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 22 1 6 0 0 0 16 18 1 0 0 0 0 16 25 1 1 0 0 0 17 26 2 0 0 0 0 18 19 1 1 0 0 0 19 1 1 1 0 0 0 20 21 1 6 0 0 0 21 17 1 1 0 0 0 21 27 1 0 0 0 0 23 28 1 0 0 0 0 25 29 1 0 0 0 0 27 30 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	378.18
ALogP	-0.4908
MLogP	3.11
XLogP	0.739
HDA	5
HBD	3
Rotatable Bonds	8
TPSA	94.83
RO5 Violation	0