Chemoinformaics analysis of 4-(3-hydroxy-1-propenyl)-2-methoxy


Molecular Weight 180.203 nRot 3
Heavy Atom Molecular Weight 168.107 nRig 7
Exact Molecular Weight 180.079 nRing 1
Solubility: LogS -1.146 nHRing 0
Solubility: LogP 1.248 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 27.1075
nHD 2 BPOL 13.7745
QED 0.739
Synth 2.093
Natural Product Likeliness 1.532
NR-PPAR-gamma 0.011
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.321
HIA 0.01
CACO-2 -4.457
MDCK 0.000018
BBB 0.295
PPB 0.807399
VDSS 1.059
FU 0.169568
CYP1A2-inh 0.709
CYP1A2-sub 0.867
CYP2c19-inh 0.042
CYP2c19-sub 0.422
CYP2c9-inh 0.032
CYP2c9-sub 0.836
CYP2d6-inh 0.019
CYP2d6-sub 0.893
CYP3a4-inh 0.087
CYP3a4-sub 0.241
CL 12.341
T12 0.92
hERG 0.035
Ames 0.141
ROA 0.386
SkinSen 0.949
Carcinogencity 0.662
EI 0.987
Respiratory 0.502
NR-Aromatase 0.08
Antiviral No
Prediction 0.874965