Chemoinformaics analysis of 3-Methyl-1-penten-3-ol


Molecular Weight 100.161 nRot 2
Heavy Atom Molecular Weight 88.065 nRig 4
Exact Molecular Weight 100.089 nRing 0
Solubility: LogS -6.141 nHRing 0
Solubility: LogP 7.072 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 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 18.8235
nHD 1 BPOL 12.0385
QED 0.2
Synth 2.401
Natural Product Likeliness 0.603
NR-PPAR-gamma 0.806
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.304
Pgp-sub 0
HIA 0.002
CACO-2 -4.723
MDCK 0.0000173
BBB 0.263
PPB 0.948364
VDSS 3.472
FU 0.00981674
CYP1A2-inh 0.372
CYP1A2-sub 0.192
CYP2c19-inh 0.436
CYP2c19-sub 0.067
CYP2c9-inh 0.285
CYP2c9-sub 0.924
CYP2d6-inh 0.105
CYP2d6-sub 0.067
CYP3a4-inh 0.656
CYP3a4-sub 0.095
CL 5.498
T12 0.266
hERG 0.107
Ames 0.004
ROA 0.012
SkinSen 0.958
Carcinogencity 0.078
EI 0.908
Respiratory 0.736
NR-Aromatase 0.006
Antiviral No
Prediction 0.956833