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

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Chemoinformaics analysis of  Speciosine


Physiochemical Properties
Molecular Weight 477.557 nRot 7
Heavy Atom Molecular Weight 446.309 nRig 25
Exact Molecular Weight 477.215 nRing 4
Solubility: LogS -2.529 nHRing 0
Solubility: LogP 2.695 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 66 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 35 No. of Aromatic Carbocycles 3
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 31 No. of Saturated Hetero Cycles 0
No. of Carbon atom 28 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 19
No. of Oxygen atom 6 No. of Arom Bond 19
nHA 7 APOL 73.3426
nHD 1 BPOL 40.6214
Medicinal Chemistry Properties
QED 0.534
Synth 3.146
Natural Product Likeliness 0.541
NR-PPAR-gamma 0.026
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.737
Pgp-sub 0.86
HIA 0.004
CACO-2 -4.806
Distribution
MDCK 0.0000282
BBB 0.968
PPB 0.901298
VDSS 0.767
Metabolism
FU 0.0461743
CYP1A2-inh 0.196
CYP1A2-sub 0.967
CYP2c19-inh 0.469
CYP2c19-sub 0.933
CYP2c9-inh 0.061
CYP2c9-sub 0.779
CYP2d6-inh 0.7
CYP2d6-sub 0.924
CYP3a4-inh 0.468
CYP3a4-sub 0.93
Excretion
CL 5.255
T12 0.403
Toxicity
hERG 0.338
Ames 0.237
ROA 0.548
SkinSen 0.227
Carcinogencity 0.037
EI 0.012
Respiratory 0.741
NR-Aromatase 0.826
Antiviral Prediction
Antiviral Yes
Prediction 0.845721
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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