Chemoinformaics analysis of 1-Methoxy-2-propanol


Molecular Weight 90.122 nRot 2
Heavy Atom Molecular Weight 80.042 nRig 0
Exact Molecular Weight 90.0681 nRing 0
Solubility: LogS 0.977 nHRing 0
Solubility: LogP -0.303 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 16 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 6 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 4 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 14.9519
nHD 1 BPOL 11.7681
QED 0.517
Synth 2.775
Natural Product Likeliness 0.499
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.122
HIA 0.006
CACO-2 -4.344
MDCK 0.0000862
BBB 0.398
PPB 0.0642937
VDSS 0.949
FU 0.899149
CYP1A2-inh 0.036
CYP1A2-sub 0.6
CYP2c19-inh 0.021
CYP2c19-sub 0.83
CYP2c9-inh 0.004
CYP2c9-sub 0.13
CYP2d6-inh 0.004
CYP2d6-sub 0.429
CYP3a4-inh 0.007
CYP3a4-sub 0.293
CL 5.592
T12 0.689
hERG 0.03
Ames 0.106
ROA 0.039
SkinSen 0.158
Carcinogencity 0.122
EI 0.989
Respiratory 0.02
NR-Aromatase 0.004
Antiviral No
Prediction 0.967242