Chemoinformaics analysis of BENZENE, 1-METHYL-4-(2-METHYLPROPYL)-


Molecular Weight 148.249 nRot 2
Heavy Atom Molecular Weight 132.121 nRig 6
Exact Molecular Weight 148.125 nRing 1
Solubility: LogS -4.707 nHRing 0
Solubility: LogP 4.401 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 1
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 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 29.0387
nHD 0 BPOL 16.0513
QED 0.604
Synth 1.323
Natural Product Likeliness -0.405
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.008
Pgp-sub 0.005
HIA 0.003
CACO-2 -4.297
MDCK 0.0000236
BBB 0.861
PPB 0.937237
VDSS 2.17
FU 0.0545349
CYP1A2-inh 0.845
CYP1A2-sub 0.835
CYP2c19-inh 0.924
CYP2c19-sub 0.838
CYP2c9-inh 0.816
CYP2c9-sub 0.913
CYP2d6-inh 0.074
CYP2d6-sub 0.397
CYP3a4-inh 0.103
CYP3a4-sub 0.488
CL 11.955
T12 0.339
hERG 0.054
Ames 0.015
ROA 0.037
SkinSen 0.294
Carcinogencity 0.477
EI 0.991
Respiratory 0.037
NR-Aromatase 0.004
Antiviral No
Prediction 0.796554