Chemoinformaics analysis of 8ALPHA-8-HYDROXY-12-OXO-13-ABIETEN-18-OIC ACID


Molecular Weight 334.456 nRot 2
Heavy Atom Molecular Weight 304.216 nRig 18
Exact Molecular Weight 334.214 nRing 3
Solubility: LogS -3.879 nHRing 0
Solubility: LogP 2.797 No. of Aliphatic Rings 3
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 54 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 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 4 No. of Arom Bond 0
nHA 3 APOL 56.6118
nHD 2 BPOL 31.8322
QED 0.809
Synth 4.474
Natural Product Likeliness 2.603
NR-PPAR-gamma 0.583
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.018
Pgp-sub 0
HIA 0.007
CACO-2 -5.099
MDCK 0.0000202
BBB 0.716
PPB 0.904673
VDSS 0.406
FU 0.120788
CYP1A2-inh 0.011
CYP1A2-sub 0.83
CYP2c19-inh 0.022
CYP2c19-sub 0.768
CYP2c9-inh 0.082
CYP2c9-sub 0.406
CYP2d6-inh 0.007
CYP2d6-sub 0.12
CYP3a4-inh 0.078
CYP3a4-sub 0.177
CL 1.135
T12 0.427
hERG 0.007
Ames 0.042
ROA 0.263
SkinSen 0.11
Carcinogencity 0.355
EI 0.416
Respiratory 0.942
NR-Aromatase 0.493
Antiviral Yes
Prediction 0.648145