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

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Chemoinformaics analysis of tulipanin


Physiochemical Properties
Molecular Weight 611.529 nRot 6
Heavy Atom Molecular Weight 580.281 nRig 29
Exact Molecular Weight 611.161 nRing 5
Solubility: LogS -2.286 nHRing 3
Solubility: LogP -0.082 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 74 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 43 No. of Aromatic Carbocycles 2
nHetero 16 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 31 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 16 No. of Arom Bond 17
nHA 15 APOL 78.5926
nHD 11 BPOL 39.7794
Medicinal Chemistry Properties
QED 0.117
Synth 5.059
Natural Product Likeliness 1.956
NR-PPAR-gamma 0.524
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.005
Pgp-sub 0.998
HIA 0.935
CACO-2 -6.652
Distribution
MDCK 0.0000115
BBB 0.034
PPB 0.871857
VDSS 0.652
Metabolism
FU 0.202986
CYP1A2-inh 0.107
CYP1A2-sub 0.036
CYP2c19-inh 0.02
CYP2c19-sub 0.049
CYP2c9-inh 0.005
CYP2c9-sub 0.062
CYP2d6-inh 0.012
CYP2d6-sub 0.126
CYP3a4-inh 0.008
CYP3a4-sub 0.002
Excretion
CL 2.593
T12 0.815
Toxicity
hERG 0.207
Ames 0.752
ROA 0.023
SkinSen 0.955
Carcinogencity 0.049
EI 0.708
Respiratory 0.042
NR-Aromatase 0.874
Antiviral Prediction
Antiviral Yes
Prediction 0.83658
OSADHI

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