Chemoinformaics analysis of (E)-2-METHYL-7-(4-METHYLPHENYL)HEPT-2-EN-1-OL


Molecular Weight 218.34 nRot 6
Heavy Atom Molecular Weight 196.164 nRig 43
Exact Molecular Weight 218.167 nRing 1
Solubility: LogS -5.846 nHRing 0
Solubility: LogP 5.543 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 0.212
Synth 5.602
Natural Product Likeliness 1.488
NR-PPAR-gamma 0.03
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.985
Pgp-sub 0.56
HIA 0.015
CACO-2 -5.501
MDCK 0.0000324
BBB 0.027
PPB 0.847504
VDSS 0.458
FU 0.116168
CYP1A2-inh 0.051
CYP1A2-sub 0.979
CYP2c19-inh 0.227
CYP2c19-sub 0.849
CYP2c9-inh 0.293
CYP2c9-sub 0.794
CYP2d6-inh 0.001
CYP2d6-sub 0.903
CYP3a4-inh 0.217
CYP3a4-sub 0.942
CL 6.889
T12 0.232
hERG 0.912
Ames 0.215
ROA 0.893
SkinSen 0.452
Carcinogencity 0.055
EI 0.006
Respiratory 0.694
NR-Aromatase 0.552
Antiviral Yes
Prediction 0.811781