Chemoinformaics analysis of (E)-6-METHYLHEPT-3-EN-1-OL


Molecular Weight 128.215 nRot 4
Heavy Atom Molecular Weight 112.087 nRig 1
Exact Molecular Weight 128.12 nRing 0
Solubility: LogS -1.96 nHRing 0
Solubility: LogP 2.407 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 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 8 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 24.8307
nHD 1 BPOL 16.0513
QED 0.574
Synth 2.681
Natural Product Likeliness 2.595
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.274
HIA 0.003
CACO-2 -4.091
MDCK 0.0000611
BBB 0.926
PPB 0.614726
VDSS 1.249
FU 0.378605
CYP1A2-inh 0.564
CYP1A2-sub 0.303
CYP2c19-inh 0.045
CYP2c19-sub 0.492
CYP2c9-inh 0.059
CYP2c9-sub 0.862
CYP2d6-inh 0.004
CYP2d6-sub 0.127
CYP3a4-inh 0.024
CYP3a4-sub 0.17
CL 11.332
T12 0.801
hERG 0.009
Ames 0.012
ROA 0.027
SkinSen 0.811
Carcinogencity 0.236
EI 0.995
Respiratory 0.055
NR-Aromatase 0.005
Antiviral No
Prediction 0.955514