Chemoinformaics analysis of Tricyclo(3.3.1.13,7)decan-1-acetamide


Molecular Weight 193.29 nRot 2
Heavy Atom Molecular Weight 174.138 nRig 13
Exact Molecular Weight 193.147 nRing 4
Solubility: LogS -3.033 nHRing 0
Solubility: LogP 2.059 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 4
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 4
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 34.6111
nHD 1 BPOL 19.3589
QED 0.717
Synth 3.722
Natural Product Likeliness 0.014
NR-PPAR-gamma 0.018
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.024
Pgp-sub 0.025
HIA 0.003
CACO-2 -4.652
MDCK 0.0000528
BBB 0.987
PPB 0.621929
VDSS 1.043
FU 0.523565
CYP1A2-inh 0.115
CYP1A2-sub 0.15
CYP2c19-inh 0.368
CYP2c19-sub 0.064
CYP2c9-inh 0.3
CYP2c9-sub 0.348
CYP2d6-inh 0.361
CYP2d6-sub 0.103
CYP3a4-inh 0.234
CYP3a4-sub 0.099
CL 8.275
T12 0.089
hERG 0.011
Ames 0.005
ROA 0.012
SkinSen 0.028
Carcinogencity 0.779
EI 0.343
Respiratory 0.036
NR-Aromatase 0.005
Antiviral Yes
Prediction 0.566055