Chemoinformaics analysis of 12,13-Epoxybakuchiol


Molecular Weight 272.388 nRot 6
Heavy Atom Molecular Weight 248.196 nRig 18
Exact Molecular Weight 272.178 nRing 2
Solubility: LogS -3.213 nHRing 1
Solubility: LogP 3.195 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 20 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 18 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 47.667
nHD 1 BPOL 25.813
QED 0.406
Synth 2.551
Natural Product Likeliness 1.514
NR-PPAR-gamma 0.96
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.986
Pgp-sub 0.001
HIA 0.014
CACO-2 -5.162
MDCK 0.0000115
BBB 0.017
PPB 0.987224
VDSS 0.453
FU 0.045065
CYP1A2-inh 0.82
CYP1A2-sub 0.193
CYP2c19-inh 0.032
CYP2c19-sub 0.057
CYP2c9-inh 0.676
CYP2c9-sub 0.322
CYP2d6-inh 0.257
CYP2d6-sub 0.15
CYP3a4-inh 0.107
CYP3a4-sub 0.064
CL 3.667
T12 0.883
hERG 0.029
Ames 0.727
ROA 0.105
SkinSen 0.918
Carcinogencity 0.134
EI 0.895
Respiratory 0.065
NR-Aromatase 0.942
Antiviral Yes
Prediction 0.610135