Chemoinformaics analysis of 2-METHYL-5-[(2R)-6-METHYLHEPT-5-EN-2-YL]PHENOL


Molecular Weight 218.34 nRot 4
Heavy Atom Molecular Weight 196.164 nRig 31
Exact Molecular Weight 218.167 nRing 1
Solubility: LogS -2.293 nHRing 0
Solubility: LogP 0.937 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 0.681
Synth 6.58
Natural Product Likeliness 2.026
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.014
Pgp-sub 0.006
HIA 0.28
CACO-2 -4.998
MDCK 0.0000198
BBB 0.903
PPB 0.31528
VDSS 1.467
FU 0.711328
CYP1A2-inh 0.006
CYP1A2-sub 0.755
CYP2c19-inh 0.028
CYP2c19-sub 0.948
CYP2c9-inh 0.021
CYP2c9-sub 0.499
CYP2d6-inh 0.006
CYP2d6-sub 0.587
CYP3a4-inh 0.053
CYP3a4-sub 0.931
CL 6.066
T12 0.106
hERG 0.03
Ames 0.016
ROA 0.979
SkinSen 0.076
Carcinogencity 0.948
EI 0.009
Respiratory 0.913
NR-Aromatase 0.884
Antiviral Yes
Prediction 0.833341