Chemoinformaics analysis of ent-3beta-Hydroxykaur-16-en-19-oic acid


Molecular Weight 318.457 nRot 1
Heavy Atom Molecular Weight 288.217 nRig 21
Exact Molecular Weight 318.219 nRing 4
Solubility: LogS -3.972 nHRing 0
Solubility: LogP 2.809 No. of Aliphatic Rings 4
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 53 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 3 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 3 No. of Arom Bond 0
nHA 2 APOL 55.8098
nHD 2 BPOL 30.9642
QED 0.718
Synth 5.642
Natural Product Likeliness 3.261
NR-PPAR-gamma 0.014
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.03
HIA 0.005
CACO-2 -5.775
MDCK 0.0000051
BBB 0.331
PPB 0.693205
VDSS 0.389
FU 0.204802
CYP1A2-inh 0.012
CYP1A2-sub 0.398
CYP2c19-inh 0.013
CYP2c19-sub 0.648
CYP2c9-inh 0.028
CYP2c9-sub 0.199
CYP2d6-inh 0.005
CYP2d6-sub 0.204
CYP3a4-inh 0.554
CYP3a4-sub 0.123
CL 2.841
T12 0.431
hERG 0.024
Ames 0.009
ROA 0.575
SkinSen 0.237
Carcinogencity 0.666
EI 0.071
Respiratory 0.966
NR-Aromatase 0.776
Antiviral No
Prediction 0.651643