Chemoinformaics analysis of 6-Methyl-2-(4-methylphenyl)hept-5-en-2-ol


Molecular Weight 218.34 nRot 4
Heavy Atom Molecular Weight 196.164 nRig 7
Exact Molecular Weight 218.167 nRing 1
Solubility: LogS -4.109 nHRing 0
Solubility: LogP 4.241 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 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 1 No. of Arom Bond 6
nHA 1 APOL 40.5214
nHD 1 BPOL 22.0706
QED 0.759
Synth 2.717
Natural Product Likeliness 1.001
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.713
Pgp-sub 0.003
HIA 0.004
CACO-2 -4.389
MDCK 0.0000159
BBB 0.198
PPB 0.944914
VDSS 2.913
FU 0.0776024
CYP1A2-inh 0.838
CYP1A2-sub 0.626
CYP2c19-inh 0.832
CYP2c19-sub 0.886
CYP2c9-inh 0.449
CYP2c9-sub 0.826
CYP2d6-inh 0.37
CYP2d6-sub 0.392
CYP3a4-inh 0.259
CYP3a4-sub 0.556
CL 13.028
T12 0.097
hERG 0.03
Ames 0.007
ROA 0.011
SkinSen 0.311
Carcinogencity 0.091
EI 0.953
Respiratory 0.012
NR-Aromatase 0.03
Antiviral Yes
Prediction 0.828806