Chemoinformaics analysis of Epoxycampholenic aldehyde


Molecular Weight 168.236 nRot 2
Heavy Atom Molecular Weight 152.108 nRig 8
Exact Molecular Weight 168.115 nRing 2
Solubility: LogS -2.153 nHRing 1
Solubility: LogP 1.624 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 28 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 1
No. of Carbon atom 10 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 28.9727
nHD 0 BPOL 18.6553
QED 0.464
Synth 4.677
Natural Product Likeliness 2.376
NR-PPAR-gamma 0.162
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0
HIA 0.004
CACO-2 -4.547
MDCK 0.0000272
BBB 0.981
PPB 0.38066
VDSS 1.33
FU 0.731024
CYP1A2-inh 0.028
CYP1A2-sub 0.338
CYP2c19-inh 0.024
CYP2c19-sub 0.853
CYP2c9-inh 0.022
CYP2c9-sub 0.189
CYP2d6-inh 0.005
CYP2d6-sub 0.687
CYP3a4-inh 0.023
CYP3a4-sub 0.313
CL 15.851
T12 0.29
hERG 0.019
Ames 0.088
ROA 0.032
SkinSen 0.947
Carcinogencity 0.693
EI 0.984
Respiratory 0.947
NR-Aromatase 0.042
Antiviral No
Prediction 0.931396