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

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Chemoinformaics analysis of (+)-Hayatinine


Physiochemical Properties
Molecular Weight 608.735 nRot 3
Heavy Atom Molecular Weight 568.415 nRig 42
Exact Molecular Weight 608.289 nRing 8
Solubility: LogS -4.158 nHRing 4
Solubility: LogP 5.587 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 4
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 85 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 45 No. of Aromatic Carbocycles 4
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 6 No. Saturated Carbocycles 0
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 0
No. of Carbon atom 37 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 24
No. of Oxygen atom 6 No. of Arom Bond 24
nHA 8 APOL 95.4737
nHD 1 BPOL 52.2283
Medicinal Chemistry Properties
QED 0.271
Synth 5.746
Natural Product Likeliness 1.712
NR-PPAR-gamma 0.024
Drug Likeliness
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.032
HIA 0.006
CACO-2 -5.551
Distribution
MDCK 0.0000228
BBB 0.346
PPB 0.843411
VDSS 0.955
Metabolism
FU 0.124092
CYP1A2-inh 0.054
CYP1A2-sub 0.969
CYP2c19-inh 0.058
CYP2c19-sub 0.975
CYP2c9-inh 0.028
CYP2c9-sub 0.499
CYP2d6-inh 0.02
CYP2d6-sub 0.96
CYP3a4-inh 0.063
CYP3a4-sub 0.956
Excretion
CL 8.974
T12 0.315
Toxicity
hERG 0.973
Ames 0.084
ROA 0.172
SkinSen 0.836
Carcinogencity 0.036
EI 0.004
Respiratory 0.411
NR-Aromatase 0.651
Antiviral Prediction
Antiviral Yes
Prediction 0.780716
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