Chemoinformaics analysis of ISOPROPYL-TARTARIC-ACID


Molecular Weight 456.711 nRot 5
Heavy Atom Molecular Weight 408.327 nRig 24
Exact Molecular Weight 456.36 nRing 5
Solubility: LogS -4.045 nHRing 0
Solubility: LogP 6.04 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 81 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 33 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 2 APOL 84.5121
nHD 2 BPOL 49.0219
QED 0.429
Synth 5.449
Natural Product Likeliness 3.271
NR-PPAR-gamma 0.82
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.03
Pgp-sub 0
HIA 0.015
CACO-2 -5.09
MDCK 0.000016
BBB 0.399
PPB 0.986613
VDSS 1.104
FU 0.0195951
CYP1A2-inh 0.008
CYP1A2-sub 0.533
CYP2c19-inh 0.032
CYP2c19-sub 0.87
CYP2c9-inh 0.12
CYP2c9-sub 0.584
CYP2d6-inh 0.069
CYP2d6-sub 0.438
CYP3a4-inh 0.181
CYP3a4-sub 0.149
CL 7.041
T12 0.029
hERG 0.073
Ames 0.012
ROA 0.064
SkinSen 0.555
Carcinogencity 0.016
EI 0.039
Respiratory 0.941
NR-Aromatase 0.603
Antiviral No
Prediction 0.758763