Chemoinformaics analysis of exo-Isocamphanyl acetate


Molecular Weight 182.263 nRot 1
Heavy Atom Molecular Weight 164.119 nRig 9
Exact Molecular Weight 182.131 nRing 2
Solubility: LogS -3.235 nHRing 0
Solubility: LogP 3.062 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 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 31.9763
nHD 0 BPOL 20.6617
QED 0.582
Synth 4.337
Natural Product Likeliness 2.325
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.018
Pgp-sub 0
HIA 0.003
CACO-2 -4.544
MDCK 0.0000224
BBB 0.901
PPB 0.663169
VDSS 1.127
FU 0.478298
CYP1A2-inh 0.61
CYP1A2-sub 0.203
CYP2c19-inh 0.143
CYP2c19-sub 0.785
CYP2c9-inh 0.25
CYP2c9-sub 0.783
CYP2d6-inh 0.016
CYP2d6-sub 0.492
CYP3a4-inh 0.078
CYP3a4-sub 0.284
CL 4.981
T12 0.338
hERG 0.009
Ames 0.003
ROA 0.016
SkinSen 0.846
Carcinogencity 0.039
EI 0.981
Respiratory 0.62
NR-Aromatase 0.005
Antiviral No
Prediction 0.788566