Chemoinformaics analysis of epsilon-Cadinene


Molecular Weight 204.357 nRot 1
Heavy Atom Molecular Weight 180.165 nRig 24
Exact Molecular Weight 204.188 nRing 2
Solubility: LogS -2.356 nHRing 0
Solubility: LogP 5.82 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 2
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 2
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 0.394
Synth 3.254
Natural Product Likeliness 2.616
NR-PPAR-gamma 0.956
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.338
Pgp-sub 0.004
HIA 0.111
CACO-2 -4.83
MDCK 0.0000179
BBB 0.003
PPB 0.980559
VDSS 0.513
FU 0.0373662
CYP1A2-inh 0.554
CYP1A2-sub 0.154
CYP2c19-inh 0.814
CYP2c19-sub 0.055
CYP2c9-inh 0.886
CYP2c9-sub 0.814
CYP2d6-inh 0.593
CYP2d6-sub 0.218
CYP3a4-inh 0.186
CYP3a4-sub 0.103
CL 4.862
T12 0.509
hERG 0.023
Ames 0.063
ROA 0.973
SkinSen 0.787
Carcinogencity 0.813
EI 0.244
Respiratory 0.359
NR-Aromatase 0.898
Antiviral Yes
Prediction 0.86709