Chemoinformaics analysis of Cyclocopacamphene


Molecular Weight 220.356 nRot 1
Heavy Atom Molecular Weight 196.164 nRig 12
Exact Molecular Weight 220.183 nRing 2
Solubility: LogS -4.026 nHRing 0
Solubility: LogP 4.331 No. of Aliphatic Rings 2
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 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 41.855
nHD 1 BPOL 24.077
QED 0.668
Synth 4.332
Natural Product Likeliness 3.139
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0.001
HIA 0.01
CACO-2 -4.432
MDCK 0.0000153
BBB 0.956
PPB 0.888511
VDSS 1.785
FU 0.0774168
CYP1A2-inh 0.13
CYP1A2-sub 0.749
CYP2c19-inh 0.069
CYP2c19-sub 0.917
CYP2c9-inh 0.048
CYP2c9-sub 0.623
CYP2d6-inh 0.012
CYP2d6-sub 0.87
CYP3a4-inh 0.122
CYP3a4-sub 0.26
CL 15.607
T12 0.062
hERG 0.028
Ames 0.018
ROA 0.136
SkinSen 0.087
Carcinogencity 0.149
EI 0.14
Respiratory 0.413
NR-Aromatase 0.016
Antiviral Yes
Prediction 0.898553