NPASS drugs

Drug Information

Drug ID:	NPD7730
Drug Name:	Dihydroergocryptine Mesylate
Molecular Formula:	C32H43N5O5.CH4O3S
Canonical SMILES:	CS(=O)(=O)O.CC(C[C@H]1C(=O)N2CCC[C@H]2[C@]2(N1C(=O)[C@@](O2)(N=C([C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3)O)C(C)C)O)C
Standard InCHI:	"InChI=1S/C32H43N5O5.CH4O3S/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20;1-5(2,3)4/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38);1H3,(H,2,3,4)/t20-,22-,24-,25+,26+,31-,32+;/m1./s1"
Standard InCHIKey:	TZGKQIBPZOZAKF-PJLVGBPESA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7730

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	105882
0.1-0.2	103043
0.2-0.3	2681
0.3-0.4	73
0.4-0.5	47
0.5-0.6	5
0.6-0.7	8
0.7-0.8	1
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	0.7358	NPC230554
Remote Similarity	0.6887	NPC155444
Remote Similarity	0.6887	NPC224542
Remote Similarity	0.6887	NPC137993
Remote Similarity	0.6636	NPC527902
Remote Similarity	0.6207	NPC557604
Remote Similarity	0.6126	NPC58642
Remote Similarity	0.6126	NPC49336
Remote Similarity	0.6126	NPC249875
Remote Similarity	0.5862	NPC56109
Remote Similarity	0.5862	NPC306412
Remote Similarity	0.5862	NPC203217
Remote Similarity	0.5207	NPC273359
Remote Similarity	0.5207	NPC191382

Drug Structure

NPD7730 OpenBabel08211712032D 51 56 0 0 1 0 0 0 0 0999 V2000 2.3675 -0.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1763 -1.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5311 -7.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1282 -6.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8853 -1.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2850 -5.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6452 -5.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4848 -5.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0853 -5.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6056 -5.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4933 -4.6914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8030 -2.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8846 -4.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4857 -2.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0864 -2.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0846 -3.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1156 -1.4325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1753 -6.4488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2861 -3.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0844 -4.1190 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4852 -4.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6851 -4.1194 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0858 -4.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6853 -3.1952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5511 -3.0595 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0473 -4.9380 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2856 -4.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2421 -4.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6118 -3.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2096 -3.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5579 -4.6045 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9866 -4.6865 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8862 -4.1204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4001 -4.1186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8851 -2.7329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3599 -4.2502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2385 -3.7473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2419 -5.5774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9243 -2.6232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7394 -2.8812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3745 -5.4421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8020 -5.2163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9733 -8.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9867 -9.1505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9733 -10.1371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9600 -9.1505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9733 -9.1505 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.8207 -4.3712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0839 -6.0638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7227 -6.3500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4933 -8.2960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 18 1 0 0 0 0 5 35 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 21 1 0 0 0 0 9 23 2 0 0 0 0 10 26 1 0 0 0 0 11 36 1 0 0 0 0 12 17 1 0 0 0 0 13 20 1 0 0 0 0 14 19 1 0 0 0 0 15 19 2 0 0 0 0 15 33 1 0 0 0 0 16 20 1 0 0 0 0 16 35 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 1 0 0 0 21 22 1 0 0 0 0 21 27 2 0 0 0 0 22 13 1 1 0 0 0 22 24 1 0 0 0 0 23 27 1 0 0 0 0 23 33 1 0 0 0 0 24 14 1 6 0 0 0 24 35 1 0 0 0 0 25 12 1 6 0 0 0 25 29 1 0 0 0 0 25 37 1 0 0 0 0 26 32 1 6 0 0 0 26 36 1 0 0 0 0 28 34 2 3 0 0 0 28 38 1 0 0 0 0 29 36 1 0 0 0 0 29 39 2 0 0 0 0 30 31 1 0 0 0 0 30 37 1 0 0 0 0 30 40 2 0 0 0 0 31 18 1 1 0 0 0 31 34 1 0 0 0 0 31 42 1 0 0 0 0 32 37 1 0 0 0 0 32 41 1 6 0 0 0 32 42 1 0 0 0 0 33 48 1 0 0 0 0 38 49 1 0 0 0 0 41 50 1 0 0 0 0 43 47 1 0 0 0 0 44 47 1 0 0 0 0 44 51 1 0 0 0 0 45 47 2 0 0 0 0 46 47 2 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	577.33
ALogP	-1.1964
MLogP	3.88
XLogP	3.153
HDA	10
HBD	3
Rotatable Bonds	12
TPSA	121.7
RO5 Violation	0