Chemoinformaics analysis of 1,4,7-EUDESMANETRIOL


Molecular Weight 256.386 nRot 1
Heavy Atom Molecular Weight 228.162 nRig 11
Exact Molecular Weight 256.204 nRing 2
Solubility: LogS -1.665 nHRing 0
Solubility: LogP 1.771 No. of Aliphatic Rings 2
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 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 28 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 46.1262
nHD 3 BPOL 28.0898
QED 0.673
Synth 4.36
Natural Product Likeliness 2.869
NR-PPAR-gamma 0.013
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.005
Pgp-sub 0.016
HIA 0.013
CACO-2 -4.484
MDCK 0.0000208
BBB 0.955
PPB 0.481239
VDSS 1.296
FU 0.371309
CYP1A2-inh 0.017
CYP1A2-sub 0.302
CYP2c19-inh 0.014
CYP2c19-sub 0.857
CYP2c9-inh 0.031
CYP2c9-sub 0.302
CYP2d6-inh 0.005
CYP2d6-sub 0.252
CYP3a4-inh 0.066
CYP3a4-sub 0.242
CL 11.542
T12 0.393
hERG 0.023
Ames 0.024
ROA 0.075
SkinSen 0.137
Carcinogencity 0.024
EI 0.059
Respiratory 0.092
NR-Aromatase 0.029
Antiviral Yes
Prediction 0.863735