Chemoinformaics analysis of (2R,6S,7S,10Z)-beta-Santala-3(15),10-dien-12-ol


Molecular Weight 220.356 nRot 4
Heavy Atom Molecular Weight 196.164 nRig 10
Exact Molecular Weight 220.183 nRing 2
Solubility: LogS -4.065 nHRing 0
Solubility: LogP 2.848 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 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 1 No. of Arom Bond 0
nHA 1 APOL 41.855
nHD 1 BPOL 24.077
QED 0.716
Synth 4.908
Natural Product Likeliness 3.634
NR-PPAR-gamma 0.017
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0
HIA 0.009
CACO-2 -4.454
MDCK 0.0000183
BBB 0.974
PPB 0.702434
VDSS 1.401
FU 0.209682
CYP1A2-inh 0.104
CYP1A2-sub 0.728
CYP2c19-inh 0.071
CYP2c19-sub 0.877
CYP2c9-inh 0.046
CYP2c9-sub 0.352
CYP2d6-inh 0.019
CYP2d6-sub 0.897
CYP3a4-inh 0.171
CYP3a4-sub 0.332
CL 9.837
T12 0.556
hERG 0.022
Ames 0.011
ROA 0.028
SkinSen 0.47
Carcinogencity 0.161
EI 0.909
Respiratory 0.892
NR-Aromatase 0.165
Antiviral Yes
Prediction 0.828429