Chemoinformaics analysis of (ENT)-PIMARA-8(14),15-DIEN-19-OIC-ACID


Molecular Weight 318.457 nRot 2
Heavy Atom Molecular Weight 288.217 nRig 18
Exact Molecular Weight 318.219 nRing 3
Solubility: LogS -3.953 nHRing 0
Solubility: LogP 3.171 No. of Aliphatic Rings 3
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
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 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 2
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 0.751
Synth 4.592
Natural Product Likeliness 3.448
NR-PPAR-gamma 0.92
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.001
HIA 0.032
CACO-2 -5.044
MDCK 0.0000197
BBB 0.921
PPB 0.901813
VDSS 0.582
FU 0.102637
CYP1A2-inh 0.009
CYP1A2-sub 0.504
CYP2c19-inh 0.015
CYP2c19-sub 0.722
CYP2c9-inh 0.065
CYP2c9-sub 0.304
CYP2d6-inh 0.004
CYP2d6-sub 0.122
CYP3a4-inh 0.571
CYP3a4-sub 0.17
CL 0.828
T12 0.13
hERG 0.003
Ames 0.013
ROA 0.183
SkinSen 0.035
Carcinogencity 0.347
EI 0.354
Respiratory 0.956
NR-Aromatase 0.377
Antiviral No
Prediction 0.686648