Chemoinformaics analysis of 3,7 dimethyl 1,6 – octadien - 3 – ol


Molecular Weight 214.305 nRot 7
Heavy Atom Molecular Weight 192.129 nRig 2
Exact Molecular Weight 214.157 nRing 0
Solubility: LogS -2.19 nHRing 0
Solubility: LogP 2.674 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 3 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 12 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 37.1154
nHD 1 BPOL 25.5426
QED 0.306
Synth 3.797
Natural Product Likeliness 2.327
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.005
Pgp-sub 0.005
HIA 0.002
CACO-2 -4.36
MDCK 0.0000229
BBB 0.994
PPB 0.757178
VDSS 1.32
FU 0.278056
CYP1A2-inh 0.056
CYP1A2-sub 0.349
CYP2c19-inh 0.216
CYP2c19-sub 0.769
CYP2c9-inh 0.045
CYP2c9-sub 0.068
CYP2d6-inh 0.05
CYP2d6-sub 0.057
CYP3a4-inh 0.247
CYP3a4-sub 0.501
CL 12.065
T12 0.613
hERG 0.026
Ames 0.002
ROA 0.004
SkinSen 0.934
Carcinogencity 0.937
EI 0.979
Respiratory 0.016
NR-Aromatase 0.01
Antiviral Yes
Prediction 0.621106