Chemoinformaics analysis of (10E)-beta-Santalic acid


Molecular Weight 234.339 nRot 4
Heavy Atom Molecular Weight 212.163 nRig 11
Exact Molecular Weight 234.162 nRing 2
Solubility: LogS -3.968 nHRing 0
Solubility: LogP 3.282 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
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 2 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 2 No. of Arom Bond 0
nHA 1 APOL 41.3234
nHD 1 BPOL 22.9386
QED 0.754
Synth 5.255
Natural Product Likeliness 2.839
NR-PPAR-gamma 0.931
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.007
CACO-2 -4.699
MDCK 0.0000222
BBB 0.92
PPB 0.891795
VDSS 0.591
FU 0.126544
CYP1A2-inh 0.022
CYP1A2-sub 0.656
CYP2c19-inh 0.019
CYP2c19-sub 0.76
CYP2c9-inh 0.021
CYP2c9-sub 0.915
CYP2d6-inh 0.004
CYP2d6-sub 0.342
CYP3a4-inh 0.033
CYP3a4-sub 0.111
CL 3.211
T12 0.273
hERG 0.004
Ames 0.003
ROA 0.072
SkinSen 0.085
Carcinogencity 0.112
EI 0.586
Respiratory 0.363
NR-Aromatase 0.011
Antiviral Yes
Prediction 0.867297