Chemoinformaics analysis of 4-Isopropylbenzyl alcohol


Molecular Weight 150.221 nRot 2
Heavy Atom Molecular Weight 136.109 nRig 6
Exact Molecular Weight 150.104 nRing 1
Solubility: LogS -2.129 nHRing 0
Solubility: LogP 2.41 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 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 1 No. of Arom Bond 6
nHA 1 APOL 26.8371
nHD 1 BPOL 14.0449
QED 0.685
Synth 1.48
Natural Product Likeliness 0.085
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.009
HIA 0.004
CACO-2 -4.131
MDCK 0.0000195
BBB 0.977
PPB 0.819879
VDSS 2.35
FU 0.198744
CYP1A2-inh 0.865
CYP1A2-sub 0.921
CYP2c19-inh 0.635
CYP2c19-sub 0.619
CYP2c9-inh 0.234
CYP2c9-sub 0.187
CYP2d6-inh 0.723
CYP2d6-sub 0.563
CYP3a4-inh 0.027
CYP3a4-sub 0.616
CL 8.497
T12 0.673
hERG 0.027
Ames 0.019
ROA 0.077
SkinSen 0.158
Carcinogencity 0.146
EI 0.986
Respiratory 0.022
NR-Aromatase 0.006
Antiviral No
Prediction 0.90455