Chemoinformaics analysis of O-Isopentenyl Halfordinol


Molecular Weight 306.365 nRot 5
Heavy Atom Molecular Weight 288.221 nRig 18
Exact Molecular Weight 306.137 nRing 3
Solubility: LogS -3.829 nHRing 2
Solubility: LogP 4.843 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 17
No. of Oxygen atom 2 No. of Arom Bond 17
nHA 4 APOL 47.5363
nHD 0 BPOL 23.8097
QED 0.638
Synth 2.291
Natural Product Likeliness -0.404
NR-PPAR-gamma 0.028
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.988
Pgp-sub 0.002
HIA 0.005
CACO-2 -4.485
MDCK 0.0000143
BBB 0.119
PPB 0.965962
VDSS 3.252
FU 0.0468168
CYP1A2-inh 0.976
CYP1A2-sub 0.12
CYP2c19-inh 0.925
CYP2c19-sub 0.064
CYP2c9-inh 0.807
CYP2c9-sub 0.852
CYP2d6-inh 0.696
CYP2d6-sub 0.547
CYP3a4-inh 0.913
CYP3a4-sub 0.2
CL 10.339
T12 0.1
hERG 0.306
Ames 0.014
ROA 0.071
SkinSen 0.139
Carcinogencity 0.184
EI 0.086
Respiratory 0.187
NR-Aromatase 0.98
Antiviral Yes
Prediction 0.818664