Chemoinformaics analysis of 12-HYDROXYABIETIC-ACID


Molecular Weight 318.457 nRot 2
Heavy Atom Molecular Weight 288.217 nRig 17
Exact Molecular Weight 318.219 nRing 3
Solubility: LogS -3.721 nHRing 0
Solubility: LogP 3.266 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 1
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 1
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 0.803
Synth 4.451
Natural Product Likeliness 2.91
NR-PPAR-gamma 0.563
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.013
HIA 0.031
CACO-2 -4.92
MDCK 0.0000221
BBB 0.729
PPB 0.940183
VDSS 0.513
FU 0.0388989
CYP1A2-inh 0.016
CYP1A2-sub 0.479
CYP2c19-inh 0.024
CYP2c19-sub 0.893
CYP2c9-inh 0.133
CYP2c9-sub 0.572
CYP2d6-inh 0.006
CYP2d6-sub 0.118
CYP3a4-inh 0.147
CYP3a4-sub 0.357
CL 0.898
T12 0.277
hERG 0.01
Ames 0.011
ROA 0.18
SkinSen 0.639
Carcinogencity 0.683
EI 0.651
Respiratory 0.951
NR-Aromatase 0.029
Antiviral No
Prediction 0.686648