Chemoinformaics analysis of 3-Methyl-2-pentanol


Molecular Weight 102.177 nRot 2
Heavy Atom Molecular Weight 88.065 nRig 1
Exact Molecular Weight 102.104 nRing 0
Solubility: LogS -5.438 nHRing 0
Solubility: LogP 5.321 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 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 14 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 20.1571
nHD 1 BPOL 14.0449
QED 0.375
Synth 2.041
Natural Product Likeliness 0.325
NR-PPAR-gamma 0.045
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.004
CACO-2 -4.51
MDCK 0.0000116
BBB 0.847
PPB 0.968927
VDSS 2.975
FU 0.0108325
CYP1A2-inh 0.966
CYP1A2-sub 0.337
CYP2c19-inh 0.758
CYP2c19-sub 0.766
CYP2c9-inh 0.484
CYP2c9-sub 0.933
CYP2d6-inh 0.557
CYP2d6-sub 0.087
CYP3a4-inh 0.36
CYP3a4-sub 0.103
CL 3.298
T12 0.207
hERG 0.072
Ames 0.015
ROA 0.111
SkinSen 0.931
Carcinogencity 0.256
EI 0.988
Respiratory 0.897
NR-Aromatase 0.029
Antiviral No
Prediction 0.956165