Chemoinformaics analysis of 2-Methyl-3-phenyl-1-propene


Molecular Weight 132.206 nRot 2
Heavy Atom Molecular Weight 120.11 nRig 7
Exact Molecular Weight 132.094 nRing 1
Solubility: LogS -3.416 nHRing 0
Solubility: LogP 3.443 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 1
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 0 No. of Arom Bond 6
nHA 0 APOL 24.7015
nHD 0 BPOL 12.0385
QED 0.543
Synth 1.642
Natural Product Likeliness -0.136
NR-PPAR-gamma 0.015
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0
HIA 0.003
CACO-2 -4.229
MDCK 0.0000404
BBB 0.984
PPB 0.762469
VDSS 2.118
FU 0.182932
CYP1A2-inh 0.719
CYP1A2-sub 0.426
CYP2c19-inh 0.668
CYP2c19-sub 0.591
CYP2c9-inh 0.211
CYP2c9-sub 0.209
CYP2d6-inh 0.018
CYP2d6-sub 0.353
CYP3a4-inh 0.026
CYP3a4-sub 0.352
CL 12.682
T12 0.71
hERG 0.025
Ames 0.046
ROA 0.014
SkinSen 0.27
Carcinogencity 0.82
EI 0.989
Respiratory 0.055
NR-Aromatase 0.006
Antiviral No
Prediction 0.90496