Chemoinformaics analysis of 2-Isopropyl-4-methylphenol


Molecular Weight 150.221 nRot 1
Heavy Atom Molecular Weight 136.109 nRig 6
Exact Molecular Weight 150.104 nRing 1
Solubility: LogS -2.133 nHRing 0
Solubility: LogP 3.088 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 0.652
Synth 1.705
Natural Product Likeliness 0.112
NR-PPAR-gamma 0.011
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.006
Pgp-sub 0.006
HIA 0.006
CACO-2 -4.394
MDCK 0.0000244
BBB 0.78
PPB 0.939172
VDSS 2.387
FU 0.0724384
CYP1A2-inh 0.906
CYP1A2-sub 0.952
CYP2c19-inh 0.733
CYP2c19-sub 0.844
CYP2c9-inh 0.429
CYP2c9-sub 0.869
CYP2d6-inh 0.823
CYP2d6-sub 0.893
CYP3a4-inh 0.149
CYP3a4-sub 0.441
CL 9.397
T12 0.749
hERG 0.007
Ames 0.061
ROA 0.313
SkinSen 0.413
Carcinogencity 0.312
EI 0.988
Respiratory 0.465
NR-Aromatase 0.008
Antiviral No
Prediction 0.864459