Chemoinformaics analysis of (+)-L-LACTIC-ACID


Molecular Weight 90.078 nRot 1
Heavy Atom Molecular Weight 84.03 nRig 1
Exact Molecular Weight 90.0317 nRing 0
Solubility: LogS 0.395 nHRing 0
Solubility: LogP -1.047 No. of Aliphatic Rings 0
Acid Count 1 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 6 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 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 3 No. of Arom Bond 0
nHA 2 APOL 11.4168
nHD 2 BPOL 6.88724
QED 0.401
Synth 2.478
Natural Product Likeliness 0.614
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.539
HIA 0.008
CACO-2 -4.931
MDCK 0.00352008
BBB 0.229
PPB 0.126666
VDSS 0.703
FU 0.841271
CYP1A2-inh 0.014
CYP1A2-sub 0.248
CYP2c19-inh 0.022
CYP2c19-sub 0.503
CYP2c9-inh 0.005
CYP2c9-sub 0.191
CYP2d6-inh 0.005
CYP2d6-sub 0.224
CYP3a4-inh 0.006
CYP3a4-sub 0.061
CL 2.497
T12 0.88
hERG 0.012
Ames 0.307
ROA 0.07
SkinSen 0.783
Carcinogencity 0.107
EI 0.994
Respiratory 0.103
NR-Aromatase 0.004
Antiviral No
Prediction 0.958183