Chemoinformaics analysis of CADINA-1, 3, 8-TRIENE


Molecular Weight 202.341 nRot 1
Heavy Atom Molecular Weight 180.165 nRig 11
Exact Molecular Weight 202.172 nRing 2
Solubility: LogS -4.387 nHRing 0
Solubility: LogP 4.366 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 39.7194
nHD 0 BPOL 22.0706
QED 0.554
Synth 4.463
Natural Product Likeliness 1.944
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.01
Pgp-sub 0.005
HIA 0.007
CACO-2 -4.392
MDCK 0.0000112
BBB 0.359
PPB 0.972766
VDSS 3.358
FU 0.0479239
CYP1A2-inh 0.257
CYP1A2-sub 0.46
CYP2c19-inh 0.158
CYP2c19-sub 0.951
CYP2c9-inh 0.432
CYP2c9-sub 0.093
CYP2d6-inh 0.025
CYP2d6-sub 0.312
CYP3a4-inh 0.453
CYP3a4-sub 0.844
CL 2.857
T12 0.207
hERG 0.006
Ames 0.016
ROA 0.391
SkinSen 0.092
Carcinogencity 0.278
EI 0.598
Respiratory 0.809
NR-Aromatase 0.003
Antiviral Yes
Prediction 0.845764