Chemoinformaics analysis of METHYL-CHRYSOPHANIC-ACID


Molecular Weight 159.141 nRot 5
Heavy Atom Molecular Weight 150.069 nRig 3
Exact Molecular Weight 159.053 nRing 0
Solubility: LogS -0.889 nHRing 0
Solubility: LogP -0.44 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 3 APOL 20.3291
nHD 2 BPOL 11.9049
QED 0.553
Synth 3.334
Natural Product Likeliness 0.903
NR-PPAR-gamma 0.416
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.012
HIA 0.061
CACO-2 -6.008
MDCK 0.00195052
BBB 0.177
PPB 0.304687
VDSS 0.259
FU 0.672195
CYP1A2-inh 0.004
CYP1A2-sub 0.043
CYP2c19-inh 0.025
CYP2c19-sub 0.043
CYP2c9-inh 0.005
CYP2c9-sub 0.86
CYP2d6-inh 0.013
CYP2d6-sub 0.134
CYP3a4-inh 0.01
CYP3a4-sub 0.003
CL 3.309
T12 0.807
hERG 0.007
Ames 0.007
ROA 0.007
SkinSen 0.104
Carcinogencity 0.037
EI 0.968
Respiratory 0.108
NR-Aromatase 0.006
Antiviral No
Prediction 0.935592