Chemoinformaics analysis of Santalyl acetate


Molecular Weight 262.393 nRot 5
Heavy Atom Molecular Weight 236.185 nRig 25
Exact Molecular Weight 262.193 nRing 2
Solubility: LogS -4.354 nHRing 0
Solubility: LogP 2.935 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 45 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 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 2 APOL 47.3306
nHD 0 BPOL 28.6874
QED 0.695
Synth 5.675
Natural Product Likeliness 3.012
NR-PPAR-gamma 0.208
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.016
Pgp-sub 0.001
HIA 0.045
CACO-2 -4.702
MDCK 0.0000371
BBB 0.982
PPB 0.866684
VDSS 0.793
FU 0.0885841
CYP1A2-inh 0.019
CYP1A2-sub 0.402
CYP2c19-inh 0.116
CYP2c19-sub 0.778
CYP2c9-inh 0.055
CYP2c9-sub 0.165
CYP2d6-inh 0.132
CYP2d6-sub 0.086
CYP3a4-inh 0.883
CYP3a4-sub 0.765
CL 15.611
T12 0.168
hERG 0.045
Ames 0.007
ROA 0.607
SkinSen 0.033
Carcinogencity 0.905
EI 0.011
Respiratory 0.968
NR-Aromatase 0.027
Antiviral Yes
Prediction 0.783635