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:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8297

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	69696
0.1-0.2	130439
0.2-0.3	11399
0.3-0.4	174
0.4-0.5	23
0.5-0.6	3
0.6-0.7	2
0.7-0.8	3
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7681	NPC44063
Intermediate Similarity	0.7681	NPC235800
Intermediate Similarity	0.7681	NPC611921
Remote Similarity	0.625	NPC334061
Remote Similarity	0.625	NPC611819
Remote Similarity	0.56	NPC530777
Remote Similarity	0.5135	NPC197292
Remote Similarity	0.5135	NPC209342

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	0
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