Chemoinformaics analysis of 3-Mercapto-2-methylpentan-1-ol


Molecular Weight 134.244 nRot 3
Heavy Atom Molecular Weight 120.132 nRig 4
Exact Molecular Weight 134.077 nRing 0
Solubility: LogS -6.213 nHRing 0
Solubility: LogP 12.092 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 2 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 2 APOL 23.0571
nHD 2 BPOL 16.5049
QED 0.044
Synth 2.681
Natural Product Likeliness 0.501
NR-PPAR-gamma 0.217
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.999
HIA 0.009
CACO-2 -5.067
MDCK 0.0000111
BBB 0.003
PPB 1.02424
VDSS 2.187
FU 0.0117361
CYP1A2-inh 0.049
CYP1A2-sub 0.117
CYP2c19-inh 0.107
CYP2c19-sub 0.035
CYP2c9-inh 0.055
CYP2c9-sub 0.978
CYP2d6-inh 0.04
CYP2d6-sub 0.014
CYP3a4-inh 0.249
CYP3a4-sub 0.016
CL 5.502
T12 0.084
hERG 0.286
Ames 0.005
ROA 0.003
SkinSen 0.99
Carcinogencity 0.114
EI 0.19
Respiratory 0.203
NR-Aromatase 0.205
Antiviral No
Prediction 0.951689