Chemoinformaics analysis of ent-Zedoaronediol


Molecular Weight 252.354 nRot 0
Heavy Atom Molecular Weight 228.162 nRig 13
Exact Molecular Weight 252.173 nRing 2
Solubility: LogS -2.489 nHRing 0
Solubility: LogP 1.923 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 42 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 43.459
nHD 2 BPOL 24.945
QED 0.65
Synth 4.403
Natural Product Likeliness 2.642
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.088
Pgp-sub 0.005
HIA 0.017
CACO-2 -4.602
MDCK 0.000017
BBB 0.965
PPB 0.599893
VDSS 0.582
FU 0.336615
CYP1A2-inh 0.027
CYP1A2-sub 0.474
CYP2c19-inh 0.068
CYP2c19-sub 0.869
CYP2c9-inh 0.025
CYP2c9-sub 0.164
CYP2d6-inh 0.016
CYP2d6-sub 0.248
CYP3a4-inh 0.04
CYP3a4-sub 0.617
CL 12.269
T12 0.712
hERG 0.013
Ames 0.036
ROA 0.565
SkinSen 0.197
Carcinogencity 0.851
EI 0.037
Respiratory 0.62
NR-Aromatase 0.013
Antiviral Yes
Prediction 0.891593