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

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Chemoinformaics analysis of Sendanin


Physiochemical Properties
Molecular Weight 616.66 nRot 4
Heavy Atom Molecular Weight 576.34 nRig 35
Exact Molecular Weight 616.252 nRing 7
Solubility: LogS -3.955 nHRing 3
Solubility: LogP 1.602 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 84 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 44 No. of Aromatic Carbocycles 0
nHetero 12 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 4
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 2
No. of Carbon atom 32 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 12 No. of Arom Bond 5
nHA 12 APOL 89.7357
nHD 2 BPOL 54.0163
Medicinal Chemistry Properties
QED 0.287
Synth 7.088
Natural Product Likeliness 3.237
NR-PPAR-gamma 0.915
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.996
Pgp-sub 0.996
HIA 0.542
CACO-2 -5.318
Distribution
MDCK 0.000097
BBB 0.714
PPB 0.328371
VDSS 1.427
Metabolism
FU 0.508191
CYP1A2-inh 0.001
CYP1A2-sub 0.042
CYP2c19-inh 0.002
CYP2c19-sub 0.098
CYP2c9-inh 0.014
CYP2c9-sub 0.027
CYP2d6-inh 0.022
CYP2d6-sub 0.101
CYP3a4-inh 0.084
CYP3a4-sub 0.439
Excretion
CL 2.801
T12 0.039
Toxicity
hERG 0.043
Ames 0.046
ROA 0.984
SkinSen 0.035
Carcinogencity 0.055
EI 0.07
Respiratory 0.984
NR-Aromatase 0.027
Antiviral Prediction
Antiviral Yes
Prediction 0.855903
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A database of all the medicinal plants having PAN India presence.
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