Chemoinformaics analysis of 3-mercapto-2-methypentan-1-ol.


Molecular Weight 134.244 nRot 3
Heavy Atom Molecular Weight 120.132 nRig 0
Exact Molecular Weight 134.077 nRing 0
Solubility: LogS -1.461 nHRing 0
Solubility: LogP 1.673 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 0.558
Synth 4.034
Natural Product Likeliness 1.186
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.002
HIA 0.014
CACO-2 -4.602
MDCK 0.0000471
BBB 0.471
PPB 0.807729
VDSS 1.018
FU 0.206214
CYP1A2-inh 0.163
CYP1A2-sub 0.469
CYP2c19-inh 0.017
CYP2c19-sub 0.795
CYP2c9-inh 0.005
CYP2c9-sub 0.376
CYP2d6-inh 0.003
CYP2d6-sub 0.406
CYP3a4-inh 0.006
CYP3a4-sub 0.3
CL 11.359
T12 0.805
hERG 0.011
Ames 0.128
ROA 0.116
SkinSen 0.137
Carcinogencity 0.559
EI 0.59
Respiratory 0.661
NR-Aromatase 0.003
Antiviral No
Prediction 0.951689