Chemoinformaics analysis of 7,8-didehydro-3- methoxy-17-methyl-6-methylene morphinan


Molecular Weight 281.399 nRot 1
Heavy Atom Molecular Weight 258.215 nRig 21
Exact Molecular Weight 281.178 nRing 4
Solubility: LogS -3.455 nHRing 1
Solubility: LogP 3.392 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 2
Atoms Count 44 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 21 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 1
No. of Carbon atom 19 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 2 APOL 48.9682
nHD 0 BPOL 26.5198
QED 0.783
Synth 4.687
Natural Product Likeliness 1.604
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.876
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.687
MDCK 0.0000207
BBB 0.998
PPB 0.545176
VDSS 3.203
FU 0.392585
CYP1A2-inh 0.071
CYP1A2-sub 0.529
CYP2c19-inh 0.083
CYP2c19-sub 0.968
CYP2c9-inh 0.017
CYP2c9-sub 0.275
CYP2d6-inh 0.974
CYP2d6-sub 0.939
CYP3a4-inh 0.045
CYP3a4-sub 0.818
CL 15.4
T12 0.182
hERG 0.593
Ames 0.075
ROA 0.457
SkinSen 0.924
Carcinogencity 0.686
EI 0.01
Respiratory 0.967
NR-Aromatase 0.022
Antiviral No
Prediction 0.672158