Chemoinformaics analysis of LABDA-8(17),12-DIENE-15,16-DIAL


Molecular Weight 302.458 nRot 5
Heavy Atom Molecular Weight 272.218 nRig 15
Exact Molecular Weight 302.225 nRing 2
Solubility: LogS -4.69 nHRing 0
Solubility: LogP 3.973 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 52 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 55.0078
nHD 0 BPOL 31.8322
QED 0.411
Synth 4.4
Natural Product Likeliness 3.348
NR-PPAR-gamma 0.049
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.854
Pgp-sub 0
HIA 0.006
CACO-2 -4.732
MDCK 0.0000155
BBB 0.525
PPB 0.608034
VDSS 1.874
FU 0.242458
CYP1A2-inh 0.048
CYP1A2-sub 0.418
CYP2c19-inh 0.208
CYP2c19-sub 0.622
CYP2c9-inh 0.294
CYP2c9-sub 0.769
CYP2d6-inh 0.019
CYP2d6-sub 0.886
CYP3a4-inh 0.256
CYP3a4-sub 0.257
CL 3.583
T12 0.14
hERG 0.007
Ames 0.025
ROA 0.011
SkinSen 0.949
Carcinogencity 0.279
EI 0.908
Respiratory 0.97
NR-Aromatase 0.098
Antiviral No
Prediction 0.554978