Chemoinformaics analysis of Cyclocopacamphenic acid


Molecular Weight 358.869 nRot 2
Heavy Atom Molecular Weight 335.685 nRig 1
Exact Molecular Weight 358.145 nRing 5
Solubility: LogS -8.535 nHRing 3
Solubility: LogP 16.985 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 48 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 25 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 2
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 4 APOL 54.7202
nHD 1 BPOL 28.4678
QED 0.05
Synth 2.039
Natural Product Likeliness 0.089
NR-PPAR-gamma 0.013
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.005
CACO-2 -5.614
MDCK 0.000000676
BBB 0
PPB 1.05516
VDSS 5.593
FU 0.00402289
CYP1A2-inh 0.01
CYP1A2-sub 0.087
CYP2c19-inh 0.062
CYP2c19-sub 0.038
CYP2c9-inh 0.004
CYP2c9-sub 0.983
CYP2d6-inh 0.006
CYP2d6-sub 0.003
CYP3a4-inh 0.089
CYP3a4-sub 0.005
CL 4.436
T12 0.003
hERG 0.67
Ames 0.005
ROA 0.004
SkinSen 0.991
Carcinogencity 0.009
EI 0.912
Respiratory 0.285
NR-Aromatase 0.027
Antiviral No
Prediction 0.589375