Chemoinformaics analysis of ent-7alpha-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 -3.642 nHRing 0
Solubility: LogP 3.091 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 5.64
Natural Product Likeliness 3.358
NR-PPAR-gamma 0.047
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.027
Pgp-sub 0.016
HIA 0.008
CACO-2 -5.066
MDCK 0.0000199
BBB 0.833
PPB 0.775419
VDSS 0.313
FU 0.21724
CYP1A2-inh 0.016
CYP1A2-sub 0.146
CYP2c19-inh 0.009
CYP2c19-sub 0.596
CYP2c9-inh 0.026
CYP2c9-sub 0.126
CYP2d6-inh 0.006
CYP2d6-sub 0.154
CYP3a4-inh 0.137
CYP3a4-sub 0.114
CL 1.642
T12 0.504
hERG 0.062
Ames 0.019
ROA 0.959
SkinSen 0.916
Carcinogencity 0.821
EI 0.785
Respiratory 0.957
NR-Aromatase 0.601
Antiviral No
Prediction 0.67054