Chemoinformaics analysis of (1,7,7-TRIMETHYL-2-BICYCLO[2.2.1]HEPTANYL) BENZOATE


Molecular Weight 258.361 nRot 2
Heavy Atom Molecular Weight 236.185 nRig 2
Exact Molecular Weight 258.162 nRing 3
Solubility: LogS -1.759 nHRing 0
Solubility: LogP 1.598 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 41 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 22 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 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 44.6634
nHD 0 BPOL 24.6746
QED 0.331
Synth 2.01
Natural Product Likeliness 1.157
NR-PPAR-gamma 0.092
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.98
Pgp-sub 0.002
HIA 0.006
CACO-2 -4.578
MDCK 0.0000329
BBB 0.991
PPB 0.313934
VDSS 0.657
FU 0.776636
CYP1A2-inh 0.472
CYP1A2-sub 0.525
CYP2c19-inh 0.242
CYP2c19-sub 0.509
CYP2c9-inh 0.069
CYP2c9-sub 0.803
CYP2d6-inh 0.02
CYP2d6-sub 0.138
CYP3a4-inh 0.076
CYP3a4-sub 0.139
CL 7.75
T12 0.836
hERG 0.086
Ames 0.306
ROA 0.051
SkinSen 0.968
Carcinogencity 0.138
EI 0.979
Respiratory 0.635
NR-Aromatase 0.079
Antiviral Yes
Prediction 0.586461