Chemoinformaics analysis of ISOPROPYL ALCOHOL


Molecular Weight 60.096 nRot 0
Heavy Atom Molecular Weight 52.032 nRig 0
Exact Molecular Weight 60.0575 nRing 0
Solubility: LogS 0.989 nHRing 0
Solubility: LogP -0.031 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 12 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 4 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 3 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 11.1463
nHD 1 BPOL 8.02566
QED 0.428
Synth 1.738
Natural Product Likeliness 0.517
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.144
HIA 0.006
CACO-2 -4.241
MDCK 0.000312152
BBB 0.89
PPB 0.0624297
VDSS 1.171
FU 0.873559
CYP1A2-inh 0.295
CYP1A2-sub 0.587
CYP2c19-inh 0.052
CYP2c19-sub 0.885
CYP2c9-inh 0.012
CYP2c9-sub 0.833
CYP2d6-inh 0.009
CYP2d6-sub 0.522
CYP3a4-inh 0.006
CYP3a4-sub 0.249
CL 7.799
T12 0.755
hERG 0.018
Ames 0.031
ROA 0.012
SkinSen 0.103
Carcinogencity 0.118
EI 0.994
Respiratory 0.025
NR-Aromatase 0.003
Antiviral No
Prediction 0.958861