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:	Phase 4
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD6882

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	77524
0.1-0.2	129365
0.2-0.3	4672
0.3-0.4	155
0.4-0.5	16
0.5-0.6	8
0.6-0.7	0
0.7-0.8	0
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
Remote Similarity	0.56	NPC44063
Remote Similarity	0.56	NPC235800
Remote Similarity	0.56	NPC611921
Remote Similarity	0.5352	NPC594777
Remote Similarity	0.5286	NPC197292
Remote Similarity	0.5286	NPC209342
Remote Similarity	0.52	NPC69144
Remote Similarity	0.52	NPC217788

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