OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of Humantenine


Physiochemical Properties
Molecular Weight 354.45 nRot 1
Heavy Atom Molecular Weight 328.242 nRig 26
Exact Molecular Weight 354.194 nRing 6
Solubility: LogS -4.072 nHRing 4
Solubility: LogP 2.975 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 52 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 26 No. of Aromatic Carbocycles 1
nHetero 5 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 3 No. of Arom Bond 6
nHA 4 APOL 57.0126
nHD 0 BPOL 32.7034
Medicinal Chemistry Properties
QED 0.727
Synth 6.182
Natural Product Likeliness 2.771
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.979
Pgp-sub 0.011
HIA 0.015
CACO-2 -4.701
Distribution
MDCK 0.0000302
BBB 0.979
PPB 0.603785
VDSS 1.143
Metabolism
FU 0.383923
CYP1A2-inh 0.018
CYP1A2-sub 0.749
CYP2c19-inh 0.07
CYP2c19-sub 0.976
CYP2c9-inh 0.043
CYP2c9-sub 0.46
CYP2d6-inh 0.344
CYP2d6-sub 0.714
CYP3a4-inh 0.529
CYP3a4-sub 0.931
Excretion
CL 14.493
T12 0.043
Toxicity
hERG 0.052
Ames 0.601
ROA 0.411
SkinSen 0.067
Carcinogencity 0.908
EI 0.009
Respiratory 0.858
NR-Aromatase 0.916
Antiviral Prediction
Antiviral No
Prediction 0.741222
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