Chemoinformaics analysis of ALPHA-HYDROXYBEHENIC-ACID


Molecular Weight 198.174 nRot 3
Heavy Atom Molecular Weight 188.094 nRig 7
Exact Molecular Weight 198.053 nRing 1
Solubility: LogS -0.374 nHRing 0
Solubility: LogP -0.401 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 4 APOL 25.7079
nHD 4 BPOL 10.9001
QED 0.388
Synth 2.487
Natural Product Likeliness 0.632
NR-PPAR-gamma 0.037
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.939
HIA 0.024
CACO-2 -5.164
MDCK 0.000265293
BBB 0.159
PPB 0.523912
VDSS 1.248
FU 0.605103
CYP1A2-inh 0.025
CYP1A2-sub 0.078
CYP2c19-inh 0.03
CYP2c19-sub 0.064
CYP2c9-inh 0.026
CYP2c9-sub 0.631
CYP2d6-inh 0.013
CYP2d6-sub 0.268
CYP3a4-inh 0.013
CYP3a4-sub 0.096
CL 5.461
T12 0.944
hERG 0.016
Ames 0.713
ROA 0.327
SkinSen 0.916
Carcinogencity 0.257
EI 0.924
Respiratory 0.268
NR-Aromatase 0.011
Antiviral No
Prediction 0.89179