Chemoinformaics analysis of trans-gamma-Cadinene


Molecular Weight 204.357 nRot 1
Heavy Atom Molecular Weight 180.165 nRig 12
Exact Molecular Weight 204.188 nRing 2
Solubility: LogS -5.607 nHRing 0
Solubility: LogP 5.11 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 0.548
Synth 4.095
Natural Product Likeliness 2.994
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.003
CACO-2 -4.397
MDCK 0.0000126
BBB 0.952
PPB 0.953625
VDSS 2.878
FU 0.0280215
CYP1A2-inh 0.293
CYP1A2-sub 0.601
CYP2c19-inh 0.162
CYP2c19-sub 0.883
CYP2c9-inh 0.451
CYP2c9-sub 0.707
CYP2d6-inh 0.021
CYP2d6-sub 0.693
CYP3a4-inh 0.316
CYP3a4-sub 0.478
CL 14.178
T12 0.06
hERG 0.028
Ames 0.013
ROA 0.039
SkinSen 0.044
Carcinogencity 0.511
EI 0.582
Respiratory 0.037
NR-Aromatase 0.003
Antiviral Yes
Prediction 0.905931