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

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Chemoinformaics analysis of Dehydrocarpines


Physiochemical Properties
Molecular Weight 476.702 nRot 0
Heavy Atom Molecular Weight 428.318 nRig 34
Exact Molecular Weight 476.361 nRing 6
Solubility: LogS -5.509 nHRing 6
Solubility: LogP 5.167 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 82 No. of Aliphatic Hetero Cycles 6
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 0
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 3
No. of Carbon atom 28 No. of Saturated Rings 3
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 6 APOL 84.1741
nHD 1 BPOL 55.0719
Medicinal Chemistry Properties
QED 0.431
Synth 5.935
Natural Product Likeliness 1.022
NR-PPAR-gamma 0.141
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.324
Pgp-sub 0.38
HIA 0.168
CACO-2 -4.854
Distribution
MDCK 0.0000384
BBB 0.021
PPB 0.94991
VDSS 0.971
Metabolism
FU 0.0267006
CYP1A2-inh 0.049
CYP1A2-sub 0.474
CYP2c19-inh 0.234
CYP2c19-sub 0.086
CYP2c9-inh 0.119
CYP2c9-sub 0.402
CYP2d6-inh 0.962
CYP2d6-sub 0.876
CYP3a4-inh 0.921
CYP3a4-sub 0.4
Excretion
CL 2.708
T12 0.157
Toxicity
hERG 0.81
Ames 0.015
ROA 0.027
SkinSen 0.944
Carcinogencity 0.046
EI 0.007
Respiratory 0.933
NR-Aromatase 0.867
Antiviral Prediction
Antiviral Yes
Prediction 0.713494
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A database of all the medicinal plants having PAN India presence.
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