Chemoinformaics analysis of 8,13-Epoxy-15,16-dinorlabd-12-ene


Molecular Weight 248.41 nRot 0
Heavy Atom Molecular Weight 220.186 nRig 16
Exact Molecular Weight 248.214 nRing 3
Solubility: LogS -5.376 nHRing 1
Solubility: LogP 5.446 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 46 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 47.8622
nHD 0 BPOL 29.8258
QED 0.591
Synth 4.105
Natural Product Likeliness 2.596
NR-PPAR-gamma 0.01
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.15
Pgp-sub 0.001
HIA 0.007
CACO-2 -4.705
MDCK 0.0000145
BBB 0.467
PPB 0.954764
VDSS 2.337
FU 0.0514918
CYP1A2-inh 0.1
CYP1A2-sub 0.481
CYP2c19-inh 0.308
CYP2c19-sub 0.943
CYP2c9-inh 0.253
CYP2c9-sub 0.599
CYP2d6-inh 0.184
CYP2d6-sub 0.838
CYP3a4-inh 0.563
CYP3a4-sub 0.541
CL 16.127
T12 0.098
hERG 0.06
Ames 0.004
ROA 0.04
SkinSen 0.948
Carcinogencity 0.049
EI 0.367
Respiratory 0.91
NR-Aromatase 0.028
Antiviral Yes
Prediction 0.724926