Chemoinformaics analysis of 3-Methyl-3-pentanol


Molecular Weight 102.177 nRot 2
Heavy Atom Molecular Weight 88.065 nRig 5
Exact Molecular Weight 102.104 nRing 0
Solubility: LogS -5.179 nHRing 0
Solubility: LogP 5.24 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 0.574
Synth 1.786
Natural Product Likeliness -0.201
NR-PPAR-gamma 0.016
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.01
HIA 0.002
CACO-2 -4.402
MDCK 0.0000146
BBB 0.363
PPB 0.973076
VDSS 2.55
FU 0.0203147
CYP1A2-inh 0.971
CYP1A2-sub 0.545
CYP2c19-inh 0.828
CYP2c19-sub 0.094
CYP2c9-inh 0.639
CYP2c9-sub 0.834
CYP2d6-inh 0.07
CYP2d6-sub 0.168
CYP3a4-inh 0.142
CYP3a4-sub 0.193
CL 7.284
T12 0.338
hERG 0.151
Ames 0.025
ROA 0.302
SkinSen 0.749
Carcinogencity 0.293
EI 0.993
Respiratory 0.902
NR-Aromatase 0.014
Antiviral No
Prediction 0.956165