Chemoinformaics analysis of 18-Hydroxyepialloyohimbine


Molecular Weight 370.449 nRot 1
Heavy Atom Molecular Weight 344.241 nRig 26
Exact Molecular Weight 370.189 nRing 5
Solubility: LogS -2.348 nHRing 3
Solubility: LogP 2.08 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 53 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 27 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 2
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 4 No. of Arom Bond 10
nHA 5 APOL 57.8146
nHD 3 BPOL 30.9674
QED 0.664
Synth 4.108
Natural Product Likeliness 1.22
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.023
Pgp-sub 0.995
HIA 0.018
CACO-2 -5.593
MDCK 0.0000113
BBB 0.472
PPB 0.612111
VDSS 1.635
FU 0.453045
CYP1A2-inh 0.194
CYP1A2-sub 0.844
CYP2c19-inh 0.032
CYP2c19-sub 0.833
CYP2c9-inh 0.013
CYP2c9-sub 0.467
CYP2d6-inh 0.025
CYP2d6-sub 0.868
CYP3a4-inh 0.038
CYP3a4-sub 0.642
CL 8.126
T12 0.747
hERG 0.655
Ames 0.034
ROA 0.527
SkinSen 0.167
Carcinogencity 0.236
EI 0.021
Respiratory 0.967
NR-Aromatase 0.003
Antiviral No
Prediction 0.590926