Chemoinformaics analysis of DIHYDROPALUSTRIC-ACID


Molecular Weight 246.262 nRot 5
Heavy Atom Molecular Weight 232.15 nRig 9
Exact Molecular Weight 246.089 nRing 1
Solubility: LogS -3.473 nHRing 1
Solubility: LogP 3.314 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 4 No. of Arom Bond 5
nHA 3 APOL 35.9231
nHD 1 BPOL 17.5169
QED 0.285
Synth 2.907
Natural Product Likeliness 0.685
NR-PPAR-gamma 0.857
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.003
HIA 0.067
CACO-2 -4.556
MDCK 0.0000149
BBB 0.014
PPB 0.979573
VDSS 0.832
FU 0.0125048
CYP1A2-inh 0.427
CYP1A2-sub 0.169
CYP2c19-inh 0.4
CYP2c19-sub 0.06
CYP2c9-inh 0.883
CYP2c9-sub 0.853
CYP2d6-inh 0.015
CYP2d6-sub 0.203
CYP3a4-inh 0.02
CYP3a4-sub 0.114
CL 1.462
T12 0.791
hERG 0.019
Ames 0.674
ROA 0.698
SkinSen 0.937
Carcinogencity 0.829
EI 0.951
Respiratory 0.96
NR-Aromatase 0.285
Antiviral No
Prediction 0.582805