Chemoinformaics analysis of 2-Methyl-6-methyleneocta-2,7-dien-4-ol


Molecular Weight 152.237 nRot 4
Heavy Atom Molecular Weight 136.109 nRig 3
Exact Molecular Weight 152.12 nRing 0
Solubility: LogS -2.027 nHRing 0
Solubility: LogP 2.627 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 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 28.1707
nHD 1 BPOL 16.0513
QED 0.484
Synth 3.943
Natural Product Likeliness 2.917
NR-PPAR-gamma 0.201
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.007
HIA 0.013
CACO-2 -4.403
MDCK 0.0000296
BBB 0.815
PPB 0.697266
VDSS 1.787
FU 0.295448
CYP1A2-inh 0.236
CYP1A2-sub 0.107
CYP2c19-inh 0.052
CYP2c19-sub 0.85
CYP2c9-inh 0.02
CYP2c9-sub 0.728
CYP2d6-inh 0.004
CYP2d6-sub 0.412
CYP3a4-inh 0.009
CYP3a4-sub 0.317
CL 10.56
T12 0.754
hERG 0.005
Ames 0.165
ROA 0.078
SkinSen 0.892
Carcinogencity 0.731
EI 0.939
Respiratory 0.954
NR-Aromatase 0.024
Antiviral No
Prediction 0.945989