Chemoinformaics analysis of 1-Methyl-4-(6-methylheptan-2-yl)benzene


Molecular Weight 204.357 nRot 5
Heavy Atom Molecular Weight 180.165 nRig 6
Exact Molecular Weight 204.188 nRing 1
Solubility: LogS -6.271 nHRing 0
Solubility: LogP 5.993 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 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 41.053
nHD 0 BPOL 24.077
QED 0.638
Synth 2.184
Natural Product Likeliness 0.086
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.204
Pgp-sub 0.002
HIA 0.003
CACO-2 -4.425
MDCK 0.0000118
BBB 0.379
PPB 0.978046
VDSS 2.325
FU 0.022845
CYP1A2-inh 0.755
CYP1A2-sub 0.848
CYP2c19-inh 0.805
CYP2c19-sub 0.84
CYP2c9-inh 0.809
CYP2c9-sub 0.926
CYP2d6-inh 0.243
CYP2d6-sub 0.221
CYP3a4-inh 0.459
CYP3a4-sub 0.576
CL 7.412
T12 0.083
hERG 0.046
Ames 0.018
ROA 0.097
SkinSen 0.406
Carcinogencity 0.163
EI 0.99
Respiratory 0.042
NR-Aromatase 0.006
Antiviral Yes
Prediction 0.811264