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

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Chemoinformaics analysis of  Spectabiline


Physiochemical Properties
Molecular Weight 367.398 nRot 1
Heavy Atom Molecular Weight 342.198 nRig 21
Exact Molecular Weight 367.163 nRing 3
Solubility: LogS -2.219 nHRing 3
Solubility: LogP 1.031 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 26 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 25 No. of Saturated Hetero Cycles 2
No. of Carbon atom 18 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 8 APOL 53.4438
nHD 1 BPOL 34.6022
Medicinal Chemistry Properties
QED 0.398
Synth 5.163
Natural Product Likeliness 2.615
NR-PPAR-gamma 0.016
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.212
Pgp-sub 0.005
HIA 0.616
CACO-2 -5.256
Distribution
MDCK 0.0000969
BBB 0.541
PPB 0.21087
VDSS 0.824
Metabolism
FU 0.809151
CYP1A2-inh 0.02
CYP1A2-sub 0.076
CYP2c19-inh 0.023
CYP2c19-sub 0.477
CYP2c9-inh 0.004
CYP2c9-sub 0.055
CYP2d6-inh 0.01
CYP2d6-sub 0.202
CYP3a4-inh 0.08
CYP3a4-sub 0.47
Excretion
CL 4.282
T12 0.424
Toxicity
hERG 0.009
Ames 0.017
ROA 0.39
SkinSen 0.083
Carcinogencity 0.964
EI 0.01
Respiratory 0.923
NR-Aromatase 0.018
Antiviral Prediction
Antiviral Yes
Prediction 0.606389
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A database of all the medicinal plants having PAN India presence.
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