Chemoinformaics analysis of 11-hydroxyhumantenine


Molecular Weight 370.449 nRot 1
Heavy Atom Molecular Weight 344.241 nRig 26
Exact Molecular Weight 370.189 nRing 6
Solubility: LogS -3.697 nHRing 4
Solubility: LogP 2.508 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 53 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 27 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 1
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 3
No. of Carbon atom 21 No. of Saturated Rings 4
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 5 APOL 57.8146
nHD 1 BPOL 32.7034
QED 0.768
Synth 6.322
Natural Product Likeliness 3.016
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.007
Pgp-sub 0.048
HIA 0.086
CACO-2 -4.713
MDCK 0.0000154
BBB 0.94
PPB 0.541431
VDSS 1.454
FU 0.417049
CYP1A2-inh 0.017
CYP1A2-sub 0.726
CYP2c19-inh 0.06
CYP2c19-sub 0.955
CYP2c9-inh 0.053
CYP2c9-sub 0.726
CYP2d6-inh 0.382
CYP2d6-sub 0.8
CYP3a4-inh 0.424
CYP3a4-sub 0.924
CL 15.804
T12 0.11
hERG 0.082
Ames 0.424
ROA 0.341
SkinSen 0.107
Carcinogencity 0.929
EI 0.008
Respiratory 0.769
NR-Aromatase 0.913
Antiviral No
Prediction 0.637348