Chemoinformaics analysis of 7-Methyl-3-methylene-6-octen-1-ol


Molecular Weight 154.253 nRot 5
Heavy Atom Molecular Weight 136.109 nRig 2
Exact Molecular Weight 154.136 nRing 0
Solubility: LogS -2.12 nHRing 0
Solubility: LogP 2.683 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 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 18 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 29.5043
nHD 1 BPOL 18.0577
QED 0.604
Synth 2.901
Natural Product Likeliness 2.608
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.007
Pgp-sub 0
HIA 0.003
CACO-2 -4.359
MDCK 0.0000154
BBB 0.998
PPB 0.78181
VDSS 1.46
FU 0.251399
CYP1A2-inh 0.371
CYP1A2-sub 0.256
CYP2c19-inh 0.035
CYP2c19-sub 0.356
CYP2c9-inh 0.015
CYP2c9-sub 0.636
CYP2d6-inh 0.009
CYP2d6-sub 0.238
CYP3a4-inh 0.021
CYP3a4-sub 0.219
CL 10.755
T12 0.725
hERG 0.019
Ames 0.008
ROA 0.009
SkinSen 0.267
Carcinogencity 0.717
EI 0.982
Respiratory 0.024
NR-Aromatase 0.008
Antiviral No
Prediction 0.94198