Chemoinformaics analysis of (E)-8b(17)-epoxylabd- 12-ene-15,16-dial


Molecular Weight 318.457 nRot 5
Heavy Atom Molecular Weight 288.217 nRig 17
Exact Molecular Weight 318.219 nRing 3
Solubility: LogS -4.195 nHRing 1
Solubility: LogP 3.327 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 53 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 1
No. of Carbon atom 20 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 55.8098
nHD 0 BPOL 33.5682
QED 0.435
Synth 5.077
Natural Product Likeliness 3.299
NR-PPAR-gamma 0.317
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.722
Pgp-sub 0
HIA 0.007
CACO-2 -4.856
MDCK 0.0000207
BBB 0.952
PPB 0.553522
VDSS 1.653
FU 0.30902
CYP1A2-inh 0.02
CYP1A2-sub 0.562
CYP2c19-inh 0.173
CYP2c19-sub 0.784
CYP2c9-inh 0.205
CYP2c9-sub 0.319
CYP2d6-inh 0.015
CYP2d6-sub 0.758
CYP3a4-inh 0.301
CYP3a4-sub 0.231
CL 7.658
T12 0.18
hERG 0.014
Ames 0.077
ROA 0.012
SkinSen 0.951
Carcinogencity 0.384
EI 0.78
Respiratory 0.974
NR-Aromatase 0.513
Antiviral Yes
Prediction 0.599248