Chemoinformaics analysis of (E)-.alpha.-Santalic acid


Molecular Weight 234.339 nRot 4
Heavy Atom Molecular Weight 212.163 nRig 11
Exact Molecular Weight 234.162 nRing 4
Solubility: LogS -4.017 nHRing 0
Solubility: LogP 3.792 No. of Aliphatic Rings 4
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 4
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 1 APOL 41.3234
nHD 1 BPOL 22.9386
QED 0.756
Synth 5.223
Natural Product Likeliness 3.12
NR-PPAR-gamma 0.08
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0
HIA 0.006
CACO-2 -4.619
MDCK 0.0000244
BBB 0.81
PPB 0.86778
VDSS 0.512
FU 0.164555
CYP1A2-inh 0.055
CYP1A2-sub 0.796
CYP2c19-inh 0.048
CYP2c19-sub 0.801
CYP2c9-inh 0.395
CYP2c9-sub 0.787
CYP2d6-inh 0.052
CYP2d6-sub 0.274
CYP3a4-inh 0.038
CYP3a4-sub 0.143
CL 4.613
T12 0.202
hERG 0.018
Ames 0.003
ROA 0.049
SkinSen 0.887
Carcinogencity 0.061
EI 0.84
Respiratory 0.886
NR-Aromatase 0.017
Antiviral Yes
Prediction 0.821739