Chemoinformaics analysis of 2-Methylhexa-3,5-dien-2-OL


Molecular Weight 112.172 nRot 2
Heavy Atom Molecular Weight 100.076 nRig 2
Exact Molecular Weight 112.089 nRing 0
Solubility: LogS -0.503 nHRing 0
Solubility: LogP 1.442 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 20.4935
nHD 1 BPOL 12.0385
QED 0.537
Synth 3.376
Natural Product Likeliness 2.688
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.003
HIA 0.003
CACO-2 -4.172
MDCK 0.0000404
BBB 0.966
PPB 0.266908
VDSS 1.076
FU 0.708148
CYP1A2-inh 0.032
CYP1A2-sub 0.137
CYP2c19-inh 0.037
CYP2c19-sub 0.798
CYP2c9-inh 0.015
CYP2c9-sub 0.548
CYP2d6-inh 0.031
CYP2d6-sub 0.389
CYP3a4-inh 0.017
CYP3a4-sub 0.242
CL 8.175
T12 0.737
hERG 0.009
Ames 0.274
ROA 0.72
SkinSen 0.942
Carcinogencity 0.902
EI 0.995
Respiratory 0.958
NR-Aromatase 0.009
Antiviral No
Prediction 0.957708