Chemoinformaics analysis of 1beta-Hydroxycostic acid


Molecular Weight 250.338 nRot 2
Heavy Atom Molecular Weight 228.162 nRig 14
Exact Molecular Weight 250.157 nRing 2
Solubility: LogS -2.404 nHRing 0
Solubility: LogP 2.049 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 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 42.1254
nHD 2 BPOL 22.9386
QED 0.585
Synth 4.263
Natural Product Likeliness 3.156
NR-PPAR-gamma 0.025
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.001
HIA 0.019
CACO-2 -5.205
MDCK 0.000011
BBB 0.103
PPB 0.620856
VDSS 0.308
FU 0.361168
CYP1A2-inh 0.043
CYP1A2-sub 0.065
CYP2c19-inh 0.016
CYP2c19-sub 0.058
CYP2c9-inh 0.06
CYP2c9-sub 0.276
CYP2d6-inh 0.008
CYP2d6-sub 0.28
CYP3a4-inh 0.013
CYP3a4-sub 0.122
CL 4.995
T12 0.733
hERG 0.041
Ames 0.136
ROA 0.975
SkinSen 0.382
Carcinogencity 0.509
EI 0.872
Respiratory 0.963
NR-Aromatase 0.815
Antiviral Yes
Prediction 0.883229