Chemoinformaics analysis of 15-HYDROXY-ABIETIC-ACID


Molecular Weight 318.457 nRot 2
Heavy Atom Molecular Weight 288.217 nRig 17
Exact Molecular Weight 318.219 nRing 3
Solubility: LogS -3.778 nHRing 0
Solubility: LogP 3.2 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 0.797
Synth 4.376
Natural Product Likeliness 2.86
NR-PPAR-gamma 0.212
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.023
Pgp-sub 0
HIA 0.009
CACO-2 -5.031
MDCK 0.0000182
BBB 0.206
PPB 0.93879
VDSS 0.622
FU 0.051297
CYP1A2-inh 0.016
CYP1A2-sub 0.46
CYP2c19-inh 0.021
CYP2c19-sub 0.874
CYP2c9-inh 0.092
CYP2c9-sub 0.575
CYP2d6-inh 0.006
CYP2d6-sub 0.24
CYP3a4-inh 0.053
CYP3a4-sub 0.255
CL 0.889
T12 0.562
hERG 0.012
Ames 0.006
ROA 0.024
SkinSen 0.658
Carcinogencity 0.516
EI 0.057
Respiratory 0.888
NR-Aromatase 0.073
Antiviral No
Prediction 0.6599