NPASS drugs

Drug Information

Drug ID:	NPD6882
Drug Name:	Prednicarbate
Molecular Formula:	C27H36O8
Canonical SMILES:	CCOC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C)C(=O)COC(=O)CC
Standard InCHI:	InChI=1S/C27H36O8/c1-5-22(31)34-15-21(30)27(35-24(32)33-6-2)12-10-19-18-8-7-16-13-17(28)9-11-25(16,3)23(18)20(29)14-26(19,27)4/h9,11,13,18-20,23,29H,5-8,10,12,14-15H2,1-4H3/t18-,19-,20-,23+,25-,26-,27-/m0/s1
Standard InCHIKey:	FNPXMHRZILFCKX-KAJVQRHHSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD6882

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	861
0.2-0.3	2965
0.3-0.4	5959
0.4-0.5	9366
0.5-0.6	4383
0.6-0.7	3983
0.7-0.8	2996
0.8-0.85	185
0.85-0.9	20
0.9-0.95	1
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	0.8932	NPC144956
High Similarity	0.8829	NPC270958
High Similarity	0.8774	NPC235889
High Similarity	0.875	NPC471854
High Similarity	0.8738	NPC18509
High Similarity	0.8727	NPC475524
High Similarity	0.8727	NPC100267
High Similarity	0.8727	NPC71348

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Drug Structure

NPD6882 OpenBabel08211710072D 36 39 0 0 1 0 0 0 0 0999 V2000 3.7208 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6388 -0.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3932 -0.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8481 0.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7905 1.8871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9115 -1.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5457 -3.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6973 -2.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0888 -1.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8466 -1.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2410 -1.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8469 -0.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2415 -3.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6965 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9298 1.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3938 -2.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0890 -2.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6970 -1.9577 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8486 -1.4683 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5448 -0.4890 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0006 0.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0630 2.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5451 -1.4678 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7779 0.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3935 -1.9573 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8484 -0.4895 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 5.9682 -3.4433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3924 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7281 1.6327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2658 3.4985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5052 0.8408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9810 -0.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1326 2.2385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8475 0.4890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3921 0.9795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 4 26 1 0 0 0 0 5 22 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 9 11 2 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 11 25 1 0 0 0 0 12 27 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 20 1 0 0 0 0 14 26 1 0 0 0 0 15 21 1 0 0 0 0 15 34 1 0 0 0 0 16 25 1 0 0 0 0 17 28 2 0 0 0 0 18 8 1 1 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 26 1 6 0 0 0 20 23 1 0 0 0 0 20 29 1 6 0 0 0 21 30 2 0 0 0 0 22 31 2 0 0 0 0 22 34 1 0 0 0 0 23 25 1 6 0 0 0 24 32 2 0 0 0 0 24 33 1 0 0 0 0 24 35 1 0 0 0 0 25 3 1 6 0 0 0 26 27 1 1 0 0 0 27 21 1 6 0 0 0 27 35 1 0 0 0 0 29 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001189
DrugBank	DB01130
ChEMBL	CHEMBL1200386
IUPHAR/BPS	7605
PharmaGKB	PA164749394
KEGG Drug
PubChem CID	6714002
ChEBI	135791
CAS Number	73771-04-7

Drug Properties

Molecular Weight	488.24
ALogP	0.8703
MLogP	3.55
XLogP	2.919
HDA	8
HBD	1
Rotatable Bonds	14
TPSA	116.2
RO5 Violation	0