Chemoinformaics analysis of 13-Epoxy-Labd-14-En-11-One


Molecular Weight 320.473 nRot 1
Heavy Atom Molecular Weight 288.217 nRig 18
Exact Molecular Weight 320.235 nRing 3
Solubility: LogS -4.797 nHRing 1
Solubility: LogP 4.294 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 55 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 32 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 57.1434
nHD 1 BPOL 34.7066
QED 0.742
Synth 4.688
Natural Product Likeliness 2.656
NR-PPAR-gamma 0.055
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.819
Pgp-sub 0
HIA 0.031
CACO-2 -4.784
MDCK 0.000018
BBB 0.994
PPB 0.885511
VDSS 1.225
FU 0.11653
CYP1A2-inh 0.036
CYP1A2-sub 0.931
CYP2c19-inh 0.394
CYP2c19-sub 0.949
CYP2c9-inh 0.489
CYP2c9-sub 0.089
CYP2d6-inh 0.015
CYP2d6-sub 0.41
CYP3a4-inh 0.92
CYP3a4-sub 0.913
CL 7.541
T12 0.14
hERG 0.014
Ames 0.059
ROA 0.083
SkinSen 0.201
Carcinogencity 0.236
EI 0.237
Respiratory 0.957
NR-Aromatase 0.918
Antiviral No
Prediction 0.658612