Chemoinformaics analysis of (-)-KAUR-16-EN-19-CARBONIC-ACID


Molecular Weight 302.458 nRot 1
Heavy Atom Molecular Weight 272.218 nRig 21
Exact Molecular Weight 302.225 nRing 4
Solubility: LogS -4.793 nHRing 0
Solubility: LogP 4.432 No. of Aliphatic Rings 4
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 52 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 4
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 1 APOL 55.0078
nHD 1 BPOL 30.9642
QED 0.689
Synth 5.468
Natural Product Likeliness 3.104
NR-PPAR-gamma 0.825
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0
HIA 0.003
CACO-2 -5.173
MDCK 0.0000183
BBB 0.373
PPB 0.925117
VDSS 0.521
FU 0.0418417
CYP1A2-inh 0.016
CYP1A2-sub 0.453
CYP2c19-inh 0.02
CYP2c19-sub 0.878
CYP2c9-inh 0.126
CYP2c9-sub 0.167
CYP2d6-inh 0.011
CYP2d6-sub 0.351
CYP3a4-inh 0.183
CYP3a4-sub 0.107
CL 0.741
T12 0.127
hERG 0.004
Ames 0.016
ROA 0.072
SkinSen 0.03
Carcinogencity 0.099
EI 0.292
Respiratory 0.952
NR-Aromatase 0.319
Antiviral No
Prediction 0.692111