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

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Chemoinformaics analysis of dauricine


Physiochemical Properties
Molecular Weight 624.778 nRot 10
Heavy Atom Molecular Weight 580.426 nRig 34
Exact Molecular Weight 624.32 nRing 6
Solubility: LogS -4.276 nHRing 2
Solubility: LogP 5.401 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 4
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 90 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 46 No. of Aromatic Carbocycles 4
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 0
No. of Carbon atom 38 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 99.8109
nHD 1 BPOL 56.2411
Medicinal Chemistry Properties
QED 0.208
Synth 3.599
Natural Product Likeliness 0.517
NR-PPAR-gamma 0.012
Drug Likeliness
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.099
HIA 0.004
CACO-2 -5.791
Distribution
MDCK 0.0000327
BBB 0.64
PPB 0.923734
VDSS 1.276
Metabolism
FU 0.0365391
CYP1A2-inh 0.038
CYP1A2-sub 0.973
CYP2c19-inh 0.065
CYP2c19-sub 0.974
CYP2c9-inh 0.03
CYP2c9-sub 0.54
CYP2d6-inh 0.014
CYP2d6-sub 0.966
CYP3a4-inh 0.128
CYP3a4-sub 0.954
Excretion
CL 9.714
T12 0.617
Toxicity
hERG 0.97
Ames 0.107
ROA 0.265
SkinSen 0.444
Carcinogencity 0.032
EI 0.005
Respiratory 0.516
NR-Aromatase 0.078
Antiviral Prediction
Antiviral Yes
Prediction 0.817907
OSADHI

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