Chemoinformaics analysis of 16beta,17-Dihydroxy-ent-kaurane-19-oic acid


Molecular Weight 336.472 nRot 2
Heavy Atom Molecular Weight 304.216 nRig 20
Exact Molecular Weight 336.23 nRing 4
Solubility: LogS -3.203 nHRing 0
Solubility: LogP 2.68 No. of Aliphatic Rings 4
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 56 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 4
No. of Hydrogen atom 32 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 4 No. of Arom Bond 0
nHA 3 APOL 57.9454
nHD 3 BPOL 32.9706
QED 0.723
Synth 5.644
Natural Product Likeliness 3.343
NR-PPAR-gamma 0.571
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.029
Pgp-sub 0
HIA 0.01
CACO-2 -5.357
MDCK 0.0000179
BBB 0.467
PPB 0.918322
VDSS 0.647
FU 0.0868823
CYP1A2-inh 0.005
CYP1A2-sub 0.732
CYP2c19-inh 0.01
CYP2c19-sub 0.767
CYP2c9-inh 0.053
CYP2c9-sub 0.128
CYP2d6-inh 0.005
CYP2d6-sub 0.168
CYP3a4-inh 0.178
CYP3a4-sub 0.059
CL 1.962
T12 0.339
hERG 0.008
Ames 0.014
ROA 0.034
SkinSen 0.046
Carcinogencity 0.051
EI 0.095
Respiratory 0.686
NR-Aromatase 0.856
Antiviral Yes
Prediction 0.638014