Chemoinformaics analysis of (+)-epi-beta-santalol


Molecular Weight 262.393 nRot 5
Heavy Atom Molecular Weight 236.185 nRig 11
Exact Molecular Weight 262.193 nRing 2
Solubility: LogS -5.06 nHRing 0
Solubility: LogP 4.247 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 0.546
Synth 4.744
Natural Product Likeliness 3.015
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.009
Pgp-sub 0
HIA 0.005
CACO-2 -4.534
MDCK 0.0000214
BBB 0.905
PPB 0.834718
VDSS 1.991
FU 0.175181
CYP1A2-inh 0.396
CYP1A2-sub 0.17
CYP2c19-inh 0.259
CYP2c19-sub 0.84
CYP2c9-inh 0.166
CYP2c9-sub 0.343
CYP2d6-inh 0.019
CYP2d6-sub 0.473
CYP3a4-inh 0.449
CYP3a4-sub 0.302
CL 9.541
T12 0.091
hERG 0.009
Ames 0.012
ROA 0.021
SkinSen 0.406
Carcinogencity 0.729
EI 0.688
Respiratory 0.636
NR-Aromatase 0.21
Antiviral Yes
Prediction 0.783635