NPASS drugs

Drug Information

Drug ID:	NPD8297
Drug Name:	Prednisolone Steaglate
Molecular Formula:	C41H64O8
Canonical SMILES:	CCCCCCCCCCCCCCCCCC(=O)OCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C
Standard InCHI:	InChI=1S/C41H64O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36(45)49-29-37(46)48-28-35(44)41(47)25-23-33-32-21-20-30-26-31(42)22-24-39(30,2)38(32)34(43)27-40(33,41)3/h22,24,26,32-34,38,43,47H,4-21,23,25,27-29H2,1-3H3/t32-,33-,34-,38+,39-,40-,41-/m0/s1
Standard InCHIKey:	RBJROVWIRLFZFC-PNLFXGMVSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8297

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	170
0.1-0.2	836
0.2-0.3	2863
0.3-0.4	5673
0.4-0.5	9564
0.5-0.6	4301
0.6-0.7	4166
0.7-0.8	3012
0.8-0.85	260
0.85-0.9	39
0.9-0.95	5
0.95-1	1

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	0.9515	NPC44063
High Similarity	0.9333	NPC2766
High Similarity	0.9091	NPC471854
High Similarity	0.9009	NPC311554
High Similarity	0.9009	NPC257457
High Similarity	0.9	NPC270958
High Similarity	0.8942	NPC473928
High Similarity	0.8932	NPC144956
High Similarity	0.8899	NPC100267
High Similarity	0.8899	NPC475524

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Drug Structure

NPD8297 OpenBabel08211713002D 51 54 0 0 1 0 0 0 0 0999 V2000 11.4080 -2.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4137 -0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8532 0.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8997 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4070 -0.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4227 -0.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9300 0.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9457 0.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4531 1.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4688 1.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9761 2.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9918 2.0879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4991 2.9401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5148 2.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0221 3.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0378 3.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5452 4.6432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5609 4.6427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0682 5.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5610 -3.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7075 -2.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1194 -1.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8517 -1.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2666 -1.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8520 -0.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2671 -3.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7067 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9354 1.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6117 3.8731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4142 -2.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1197 -2.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7073 -1.9696 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8538 -1.4771 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5602 -0.4919 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0006 0.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0839 5.4942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4076 2.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5605 -1.4767 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4140 -1.9691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8535 -0.4924 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 6.0043 -3.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4128 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7325 1.6425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6480 6.1524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5284 2.6054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8526 0.4919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1395 2.2520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1202 4.5313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4125 0.9854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7886 0.1874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 30 1 0 0 0 0 22 24 2 0 0 0 0 22 31 1 0 0 0 0 23 25 1 0 0 0 0 23 33 1 0 0 0 0 24 39 1 0 0 0 0 25 41 1 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 27 34 1 0 0 0 0 27 40 1 0 0 0 0 28 35 1 0 0 0 0 28 48 1 0 0 0 0 29 37 1 0 0 0 0 29 49 1 0 0 0 0 30 39 1 0 0 0 0 31 42 2 0 0 0 0 32 21 1 1 0 0 0 32 33 1 0 0 0 0 32 38 1 0 0 0 0 33 40 1 6 0 0 0 34 38 1 0 0 0 0 34 43 1 6 0 0 0 35 44 2 0 0 0 0 36 45 2 0 0 0 0 36 49 1 0 0 0 0 37 46 2 0 0 0 0 37 48 1 0 0 0 0 38 39 1 6 0 0 0 39 2 1 6 0 0 0 40 41 1 1 0 0 0 41 35 1 6 0 0 0 41 47 1 0 0 0 0 43 50 1 0 0 0 0 47 51 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	684.46
ALogP	-5.0153
MLogP	5.09
XLogP	9.823
HDA	8
HBD	2
Rotatable Bonds	28
TPSA	127.2
RO5 Violation	2