Chemoinformaics analysis of beta-Fenchyl acetate


Molecular Weight 280.32 nRot 0
Heavy Atom Molecular Weight 260.16 nRig 17
Exact Molecular Weight 280.131 nRing 3
Solubility: LogS -2.414 nHRing 1
Solubility: LogP 1.148 No. of Aliphatic Rings 3
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 1
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 42.3959
nHD 2 BPOL 23.5361
QED 0.645
Synth 4.914
Natural Product Likeliness 2.256
NR-PPAR-gamma 0.225
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.023
Pgp-sub 0.176
HIA 0.01
CACO-2 -4.87
MDCK 0.000027
BBB 0.897
PPB 0.442347
VDSS 0.715
FU 0.70043
CYP1A2-inh 0.01
CYP1A2-sub 0.504
CYP2c19-inh 0.016
CYP2c19-sub 0.476
CYP2c9-inh 0.007
CYP2c9-sub 0.063
CYP2d6-inh 0.001
CYP2d6-sub 0.076
CYP3a4-inh 0.037
CYP3a4-sub 0.412
CL 8.577
T12 0.309
hERG 0.001
Ames 0.012
ROA 0.871
SkinSen 0.174
Carcinogencity 0.052
EI 0.047
Respiratory 0.938
NR-Aromatase 0.375
Antiviral Yes
Prediction 0.732148