Chemoinformaics analysis of Epi-beta-Santalene


Molecular Weight 204.357 nRot 3
Heavy Atom Molecular Weight 180.165 nRig 10
Exact Molecular Weight 204.188 nRing 2
Solubility: LogS -6.057 nHRing 0
Solubility: LogP 5.251 No. of Aliphatic Rings 2
Acid Count 0 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 15 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 24 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 0 No. of Arom Bond 0
nHA 0 APOL 41.053
nHD 0 BPOL 24.077
QED 0.583
Synth 4.758
Natural Product Likeliness 3.341
NR-PPAR-gamma 0.011
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.039
Pgp-sub 0
HIA 0.004
CACO-2 -4.503
MDCK 0.0000141
BBB 0.81
PPB 0.962386
VDSS 3.953
FU 0.0419951
CYP1A2-inh 0.679
CYP1A2-sub 0.611
CYP2c19-inh 0.388
CYP2c19-sub 0.925
CYP2c9-inh 0.247
CYP2c9-sub 0.765
CYP2d6-inh 0.027
CYP2d6-sub 0.727
CYP3a4-inh 0.33
CYP3a4-sub 0.266
CL 16.557
T12 0.035
hERG 0.026
Ames 0.008
ROA 0.023
SkinSen 0.287
Carcinogencity 0.171
EI 0.889
Respiratory 0.577
NR-Aromatase 0.046
Antiviral Yes
Prediction 0.844414