Chemoinformaics analysis of 6-Methyl-5-Hepten-2-Ol


Molecular Weight 128.215 nRot 3
Heavy Atom Molecular Weight 112.087 nRig 1
Exact Molecular Weight 128.12 nRing 0
Solubility: LogS -1.671 nHRing 0
Solubility: LogP 2.479 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 0.577
Synth 2.934
Natural Product Likeliness 2.541
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.051
HIA 0.007
CACO-2 -4.289
MDCK 0.0000218
BBB 0.949
PPB 0.784468
VDSS 1.236
FU 0.229789
CYP1A2-inh 0.516
CYP1A2-sub 0.605
CYP2c19-inh 0.098
CYP2c19-sub 0.844
CYP2c9-inh 0.026
CYP2c9-sub 0.864
CYP2d6-inh 0.012
CYP2d6-sub 0.305
CYP3a4-inh 0.012
CYP3a4-sub 0.226
CL 12.372
T12 0.7
hERG 0.014
Ames 0.008
ROA 0.015
SkinSen 0.345
Carcinogencity 0.291
EI 0.989
Respiratory 0.028
NR-Aromatase 0.003
Antiviral No
Prediction 0.955514