Chemoinformaics analysis of Cardina-1,4-diene


Molecular Weight 204.357 nRot 1
Heavy Atom Molecular Weight 180.165 nRig 11
Exact Molecular Weight 204.188 nRing 2
Solubility: LogS -5.587 nHRing 0
Solubility: LogP 5.357 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 39 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 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 0 No. of Arom Bond 0
nHA 0 APOL 41.053
nHD 0 BPOL 24.077
QED 0.542
Synth 3.993
Natural Product Likeliness 2.111
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.259
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.429
MDCK 0.0000174
BBB 0.452
PPB 0.977841
VDSS 4.467
FU 0.0177774
CYP1A2-inh 0.38
CYP1A2-sub 0.628
CYP2c19-inh 0.377
CYP2c19-sub 0.903
CYP2c9-inh 0.616
CYP2c9-sub 0.848
CYP2d6-inh 0.04
CYP2d6-sub 0.711
CYP3a4-inh 0.49
CYP3a4-sub 0.37
CL 11.465
T12 0.063
hERG 0.007
Ames 0.011
ROA 0.113
SkinSen 0.055
Carcinogencity 0.625
EI 0.057
Respiratory 0.272
NR-Aromatase 0.005
Antiviral Yes
Prediction 0.900264