Chemoinformaics analysis of alpha-Santalyl acetate


Molecular Weight 262.393 nRot 5
Heavy Atom Molecular Weight 236.185 nRig 25
Exact Molecular Weight 262.193 nRing 4
Solubility: LogS -4.72 nHRing 0
Solubility: LogP 3.843 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
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 4 No. Saturated Carbocycles 4
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 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 2 APOL 47.3306
nHD 0 BPOL 28.6874
QED 0.621
Synth 5.089
Natural Product Likeliness 2.781
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.132
Pgp-sub 0
HIA 0.007
CACO-2 -4.696
MDCK 0.0000152
BBB 0.945
PPB 0.816745
VDSS 0.95
FU 0.128891
CYP1A2-inh 0.035
CYP1A2-sub 0.265
CYP2c19-inh 0.049
CYP2c19-sub 0.959
CYP2c9-inh 0.08
CYP2c9-sub 0.121
CYP2d6-inh 0.805
CYP2d6-sub 0.721
CYP3a4-inh 0.875
CYP3a4-sub 0.861
CL 18.464
T12 0.147
hERG 0.033
Ames 0.009
ROA 0.252
SkinSen 0.062
Carcinogencity 0.817
EI 0.009
Respiratory 0.981
NR-Aromatase 0.005
Antiviral Yes
Prediction 0.644462