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

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Chemoinformaics analysis of 9-amino


Physiochemical Properties
Molecular Weight 508.959 nRot 3
Heavy Atom Molecular Weight 479.727 nRig 24
Exact Molecular Weight 508.172 nRing 4
Solubility: LogS -2.499 nHRing 0
Solubility: LogP 0.076 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 3
Atoms Count 64 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 35 No. of Aromatic Carbocycles 1
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 29 No. of Saturated Hetero Cycles 0
No. of Carbon atom 23 No. of Saturated Rings 1
No. of Nitrogen atom 4 No. of Arom Atom 6
No. of Oxygen atom 7 No. of Arom Bond 6
nHA 10 APOL 69.941
nHD 6 BPOL 34.487
Medicinal Chemistry Properties
QED 0.184
Synth 4.81
Natural Product Likeliness 0.997
NR-PPAR-gamma 0.126
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.998
HIA 0.148
CACO-2 -6.303
Distribution
MDCK 0.00000395
BBB 0.085
PPB 0.784102
VDSS 1.615
Metabolism
FU 0.278838
CYP1A2-inh 0.018
CYP1A2-sub 0.077
CYP2c19-inh 0.016
CYP2c19-sub 0.065
CYP2c9-inh 0.032
CYP2c9-sub 0.13
CYP2d6-inh 0.004
CYP2d6-sub 0.217
CYP3a4-inh 0.007
CYP3a4-sub 0.175
Excretion
CL 1.979
T12 0.076
Toxicity
hERG 0.032
Ames 0.058
ROA 0.64
SkinSen 0.186
Carcinogencity 0.116
EI 0.009
Respiratory 0.908
NR-Aromatase 0.003
Antiviral Prediction
Antiviral Yes
Prediction 0.710896
OSADHI

A database of all the medicinal plants having PAN India presence.
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