Chemoinformaics analysis of (+)-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 -5.176 nHRing 0
Solubility: LogP 5.517 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 3.953
Natural Product Likeliness 3.085
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.056
Pgp-sub 0.004
HIA 0.003
CACO-2 -4.443
MDCK 0.0000169
BBB 0.347
PPB 0.962805
VDSS 3.25
FU 0.0330546
CYP1A2-inh 0.819
CYP1A2-sub 0.481
CYP2c19-inh 0.477
CYP2c19-sub 0.868
CYP2c9-inh 0.616
CYP2c9-sub 0.287
CYP2d6-inh 0.021
CYP2d6-sub 0.317
CYP3a4-inh 0.316
CYP3a4-sub 0.385
CL 8.331
T12 0.118
hERG 0.067
Ames 0.02
ROA 0.057
SkinSen 0.111
Carcinogencity 0.362
EI 0.709
Respiratory 0.397
NR-Aromatase 0.008
Antiviral Yes
Prediction 0.907931