Chemoinformaics analysis of 1,4,9-Cadinatriene


Molecular Weight 202.341 nRot 1
Heavy Atom Molecular Weight 180.165 nRig 11
Exact Molecular Weight 202.172 nRing 2
Solubility: LogS -4.899 nHRing 0
Solubility: LogP 4.943 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 37 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 22 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 39.7194
nHD 0 BPOL 22.0706
QED 0.549
Synth 4.196
Natural Product Likeliness 2.423
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.925
Pgp-sub 0.002
HIA 0.006
CACO-2 -4.457
MDCK 0.0000129
BBB 0.393
PPB 0.959445
VDSS 4.209
FU 0.0346346
CYP1A2-inh 0.725
CYP1A2-sub 0.588
CYP2c19-inh 0.797
CYP2c19-sub 0.895
CYP2c9-inh 0.758
CYP2c9-sub 0.473
CYP2d6-inh 0.115
CYP2d6-sub 0.237
CYP3a4-inh 0.643
CYP3a4-sub 0.479
CL 10.713
T12 0.091
hERG 0.037
Ames 0.012
ROA 0.054
SkinSen 0.914
Carcinogencity 0.297
EI 0.288
Respiratory 0.36
NR-Aromatase 0.005
Antiviral Yes
Prediction 0.846764