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

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Chemoinformaics analysis of Cladochromes


Physiochemical Properties
Molecular Weight 686.71 nRot 12
Heavy Atom Molecular Weight 648.406 nRig 32
Exact Molecular Weight 686.236 nRing 6
Solubility: LogS -6.605 nHRing 0
Solubility: LogP 2.683 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 6
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 88 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 50 No. of Aromatic Carbocycles 6
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 0
No. of Carbon atom 38 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 22
No. of Oxygen atom 12 No. of Arom Bond 27
nHA 12 APOL 98.4221
nHD 4 BPOL 48.5379
Medicinal Chemistry Properties
QED 0.126
Synth 5.157
Natural Product Likeliness 0.702
NR-PPAR-gamma 0.037
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.808
Pgp-sub 0.999
HIA 0.797
CACO-2 -5.073
Distribution
MDCK 0.0000107
BBB 0.042
PPB 0.718534
VDSS 1.348
Metabolism
FU 0.344096
CYP1A2-inh 0.048
CYP1A2-sub 0.991
CYP2c19-inh 0.019
CYP2c19-sub 0.911
CYP2c9-inh 0.072
CYP2c9-sub 0.912
CYP2d6-inh 0
CYP2d6-sub 0.125
CYP3a4-inh 0.067
CYP3a4-sub 0.16
Excretion
CL 1.118
T12 0.055
Toxicity
hERG 0.007
Ames 0.085
ROA 0.117
SkinSen 0.073
Carcinogencity 0.004
EI 0.014
Respiratory 0.02
NR-Aromatase 0.909
Antiviral Prediction
Antiviral Yes
Prediction 0.963635
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A database of all the medicinal plants having PAN India presence.
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