Chemoinformaics analysis of D-(+)-Beta-3,4-Dihydrophenyl-Lactic-Acid


Molecular Weight 168.192 nRot 3
Heavy Atom Molecular Weight 156.096 nRig 9
Exact Molecular Weight 168.079 nRing 1
Solubility: LogS -0.634 nHRing 0
Solubility: LogP 0.839 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
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 9 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 2 APOL 25.4375
nHD 2 BPOL 12.9065
QED 0.502
Synth 2.707
Natural Product Likeliness 0.217
NR-PPAR-gamma 0.019
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.013
Pgp-sub 0.001
HIA 0.025
CACO-2 -4.77
MDCK 0.0000295
BBB 0.075
PPB 0.872959
VDSS 0.281
FU 0.0904872
CYP1A2-inh 0.253
CYP1A2-sub 0.165
CYP2c19-inh 0.078
CYP2c19-sub 0.063
CYP2c9-inh 0.2
CYP2c9-sub 0.616
CYP2d6-inh 0.139
CYP2d6-sub 0.327
CYP3a4-inh 0.015
CYP3a4-sub 0.114
CL 1.069
T12 0.851
hERG 0.015
Ames 0.342
ROA 0.043
SkinSen 0.922
Carcinogencity 0.73
EI 0.992
Respiratory 0.624
NR-Aromatase 0.02
Antiviral No
Prediction 0.936883