NPASS drugs

Drug Information

Drug ID:	NPD7525
Drug Name:	Hemomex I
Molecular Formula:	C30H52O4
Canonical SMILES:	CC(=CCC[C@@]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)C[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)O)C)(O)C)C
Standard InCHI:	"InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3/t19-,20+,21-,22+,23-,24-,25-,27+,28+,29+,30-/m0/s1"
Standard InCHIKey:	SHCBCKBYTHZQGZ-CJPZEJHVSA-N
Max Developmental Stage:	Registered
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7525

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	108098
0.1-0.2	92664
0.2-0.3	10017
0.3-0.4	806
0.4-0.5	84
0.5-0.6	43
0.6-0.7	6
0.7-0.8	7
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	9

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
High Similarity	1.0	NPC80923
High Similarity	1.0	NPC322313
High Similarity	1.0	NPC242299
High Similarity	1.0	NPC218135
High Similarity	1.0	NPC102253
High Similarity	1.0	NPC236237
High Similarity	1.0	NPC490684
High Similarity	1.0	NPC604311
High Similarity	1.0	NPC604535
Intermediate Similarity	0.7636	NPC276660
Intermediate Similarity	0.7636	NPC226231
Intermediate Similarity	0.7636	NPC80530
Intermediate Similarity	0.7636	NPC132508
Intermediate Similarity	0.7636	NPC273410
Intermediate Similarity	0.7636	NPC322406
Intermediate Similarity	0.7636	NPC607133
Remote Similarity	0.6897	NPC244385
Remote Similarity	0.6667	NPC138621
Remote Similarity	0.6393	NPC321356
Remote Similarity	0.6333	NPC207013
Remote Similarity	0.6333	NPC6978
Remote Similarity	0.6333	NPC167037
Remote Similarity	0.5738	NPC301707
Remote Similarity	0.5692	NPC172771
Remote Similarity	0.5667	NPC66407
Remote Similarity	0.5645	NPC3403
Remote Similarity	0.5625	NPC538107
Remote Similarity	0.5614	NPC96420
Remote Similarity	0.56	NPC149520
Remote Similarity	0.56	NPC196466
Remote Similarity	0.56	NPC47566
Remote Similarity	0.56	NPC185799
Remote Similarity	0.56	NPC226248
Remote Similarity	0.56	NPC135207
Remote Similarity	0.56	NPC129372
Remote Similarity	0.56	NPC604120
Remote Similarity	0.5538	NPC215688
Remote Similarity	0.5484	NPC278128
Remote Similarity	0.5484	NPC285761
Remote Similarity	0.5484	NPC34930
Remote Similarity	0.5484	NPC327611
Remote Similarity	0.5484	NPC275618
Remote Similarity	0.5484	NPC193124
Remote Similarity	0.5484	NPC535234
Remote Similarity	0.5484	NPC591238
Remote Similarity	0.5484	NPC602020
Remote Similarity	0.5455	NPC474574
Remote Similarity	0.5455	NPC609972
Remote Similarity	0.5333	NPC515377
Remote Similarity	0.5333	NPC555003
Remote Similarity	0.5309	NPC473199
Remote Similarity	0.5195	NPC27009
Remote Similarity	0.5195	NPC172164
Remote Similarity	0.5195	NPC160734
Remote Similarity	0.5156	NPC80576
Remote Similarity	0.5152	NPC327424
Remote Similarity	0.5152	NPC470071
Remote Similarity	0.5152	NPC200108
Remote Similarity	0.5152	NPC157422
Remote Similarity	0.5152	NPC100586
Remote Similarity	0.5152	NPC109457
Remote Similarity	0.5152	NPC187600
Remote Similarity	0.5122	NPC473020
Remote Similarity	0.5122	NPC517954
Remote Similarity	0.5075	NPC187471

Drug Structure

NPD7525 OpenBabel08211712022D 38 41 0 0 1 0 0 0 0 0999 V2000 0.7303 -3.6903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7005 -2.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4807 2.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3376 1.9275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6541 -0.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8270 1.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8571 0.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8284 -3.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6550 -4.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7010 -4.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4801 -1.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3071 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1317 -3.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4806 -0.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4800 -0.4774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8270 -1.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2237 -3.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6542 -1.9093 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -1.9094 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8271 1.4324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8271 -0.4775 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3071 0.9549 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8271 -1.4319 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6541 0.9549 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4806 1.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6541 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8271 -0.4775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6545 -2.8633 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0003 -2.8644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8271 2.3874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1338 1.4320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4805 -2.3861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9337 -3.0632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7612 2.5860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7724 0.7226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3068 -2.8628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 3 26 1 0 0 0 0 4 26 1 0 0 0 0 6 28 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 18 2 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 12 14 1 0 0 0 0 12 23 1 0 0 0 0 13 30 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 20 1 0 0 0 0 16 22 1 0 0 0 0 17 21 1 0 0 0 0 17 29 1 0 0 0 0 19 24 1 0 0 0 0 19 30 1 1 0 0 0 20 24 1 0 0 0 0 20 31 1 1 0 0 0 21 25 1 0 0 0 0 21 32 1 6 0 0 0 22 27 1 1 0 0 0 22 29 1 0 0 0 0 23 26 1 0 0 0 0 23 33 1 1 0 0 0 24 28 1 6 0 0 0 25 26 1 0 0 0 0 25 27 1 1 0 0 0 27 5 1 1 0 0 0 28 29 1 1 0 0 0 29 7 1 1 0 0 0 30 8 1 1 0 0 0 30 34 1 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 33 37 1 0 0 0 0 34 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007322
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	476.39
ALogP	1.7686
MLogP	4.32
XLogP	6.089
HDA	4
HBD	4
Rotatable Bonds	16
TPSA	80.92
RO5 Violation	1