Chemoinformaics analysis of (+)-alpha-Cadinene


Molecular Weight 204.357 nRot 1
Heavy Atom Molecular Weight 180.165 nRig 11
Exact Molecular Weight 204.188 nRing 2
Solubility: LogS -5.173 nHRing 0
Solubility: LogP 6.135 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 0
No. of Hydrogen atom 24 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 41.053
nHD 0 BPOL 24.077
QED 0.548
Synth 3.925
Natural Product Likeliness 2.981
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.016
Pgp-sub 0.018
HIA 0.004
CACO-2 -4.385
MDCK 0.000016
BBB 0.138
PPB 0.946361
VDSS 5.373
FU 0.0305243
CYP1A2-inh 0.869
CYP1A2-sub 0.453
CYP2c19-inh 0.581
CYP2c19-sub 0.861
CYP2c9-inh 0.734
CYP2c9-sub 0.261
CYP2d6-inh 0.054
CYP2d6-sub 0.221
CYP3a4-inh 0.522
CYP3a4-sub 0.349
CL 14.18
T12 0.118
hERG 0.069
Ames 0.026
ROA 0.051
SkinSen 0.37
Carcinogencity 0.426
EI 0.845
Respiratory 0.348
NR-Aromatase 0.003
Antiviral Yes
Prediction 0.905931