Chemoinformaics analysis of Cyclocopacamphan-12-al


Molecular Weight 218.34 nRot 2
Heavy Atom Molecular Weight 196.164 nRig 14
Exact Molecular Weight 218.167 nRing 5
Solubility: LogS -3.304 nHRing 0
Solubility: LogP 2.453 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 38 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 6 No. Saturated Carbocycles 5
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 40.5214
nHD 0 BPOL 22.9386
QED 0.651
Synth 6.242
Natural Product Likeliness 2.99
NR-PPAR-gamma 0.012
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0
HIA 0.005
CACO-2 -4.722
MDCK 0.0000899
BBB 0.917
PPB 0.585219
VDSS 4.038
FU 0.286069
CYP1A2-inh 0.124
CYP1A2-sub 0.705
CYP2c19-inh 0.032
CYP2c19-sub 0.935
CYP2c9-inh 0.057
CYP2c9-sub 0.163
CYP2d6-inh 0.015
CYP2d6-sub 0.607
CYP3a4-inh 0.285
CYP3a4-sub 0.573
CL 20.571
T12 0.151
hERG 0.025
Ames 0.035
ROA 0.681
SkinSen 0.341
Carcinogencity 0.065
EI 0.051
Respiratory 0.878
NR-Aromatase 0.009
Antiviral Yes
Prediction 0.845098