Chemoinformaics analysis of Kaur-16-en-19-oic acid


Molecular Weight 302.458 nRot 1
Heavy Atom Molecular Weight 272.218 nRig 21
Exact Molecular Weight 302.225 nRing 4
Solubility: LogS -3.521 nHRing 0
Solubility: LogP 4.802 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 0.082
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.022
Pgp-sub 0.001
HIA 0.003
CACO-2 -5.691
MDCK 0.00000626
BBB 0.297
PPB 0.824222
VDSS 0.383
FU 0.119383
CYP1A2-inh 0.014
CYP1A2-sub 0.566
CYP2c19-inh 0.016
CYP2c19-sub 0.777
CYP2c9-inh 0.077
CYP2c9-sub 0.146
CYP2d6-inh 0.008
CYP2d6-sub 0.224
CYP3a4-inh 0.682
CYP3a4-sub 0.158
CL 2.795
T12 0.145
hERG 0.015
Ames 0.007
ROA 0.42
SkinSen 0.093
Carcinogencity 0.846
EI 0.049
Respiratory 0.965
NR-Aromatase 0.459
Antiviral No
Prediction 0.692111