Chemoinformaics analysis of (+)-delta-Cadinene


Molecular Weight 204.357 nRot 1
Heavy Atom Molecular Weight 180.165 nRig 11
Exact Molecular Weight 204.188 nRing 2
Solubility: LogS -5.337 nHRing 0
Solubility: LogP 5.629 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 0.542
Synth 3.842
Natural Product Likeliness 2.471
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.987
Pgp-sub 0.004
HIA 0.004
CACO-2 -4.495
MDCK 0.0000153
BBB 0.06
PPB 0.957213
VDSS 6.551
FU 0.0235734
CYP1A2-inh 0.559
CYP1A2-sub 0.477
CYP2c19-inh 0.478
CYP2c19-sub 0.885
CYP2c9-inh 0.693
CYP2c9-sub 0.576
CYP2d6-inh 0.03
CYP2d6-sub 0.143
CYP3a4-inh 0.351
CYP3a4-sub 0.449
CL 9.908
T12 0.122
hERG 0.026
Ames 0.008
ROA 0.04
SkinSen 0.05
Carcinogencity 0.128
EI 0.533
Respiratory 0.022
NR-Aromatase 0.009
Antiviral Yes
Prediction 0.900264