Chemoinformaics analysis of 3-Methyl-2-buten-1-OL


Molecular Weight 86.134 nRot 1
Heavy Atom Molecular Weight 76.054 nRig 11
Exact Molecular Weight 86.0732 nRing 0
Solubility: LogS -2.784 nHRing 0
Solubility: LogP 3.006 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 16 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 6 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 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 15.8199
nHD 1 BPOL 10.0321
QED 0.726
Synth 4.392
Natural Product Likeliness 2.901
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.012
CACO-2 -4.51
MDCK 0.0000212
BBB 0.978
PPB 0.499813
VDSS 1.074
FU 0.548304
CYP1A2-inh 0.024
CYP1A2-sub 0.348
CYP2c19-inh 0.027
CYP2c19-sub 0.89
CYP2c9-inh 0.043
CYP2c9-sub 0.451
CYP2d6-inh 0.007
CYP2d6-sub 0.718
CYP3a4-inh 0.106
CYP3a4-sub 0.224
CL 15.692
T12 0.245
hERG 0.014
Ames 0.018
ROA 0.076
SkinSen 0.093
Carcinogencity 0.06
EI 0.048
Respiratory 0.244
NR-Aromatase 0.015
Antiviral No
Prediction 0.942376