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

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Chemoinformaics analysis of Casuarictin


Physiochemical Properties
Molecular Weight 936.649 nRot 2
Heavy Atom Molecular Weight 908.425 nRig 56
Exact Molecular Weight 936.087 nRing 8
Solubility: LogS -3.462 nHRing 3
Solubility: LogP 2.026 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 5
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 95 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 67 No. of Aromatic Carbocycles 5
nHetero 26 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 1
No. of Carbon atom 41 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 30
No. of Oxygen atom 26 No. of Arom Bond 30
nHA 26 APOL 107.992
nHD 15 BPOL 42.8458
Medicinal Chemistry Properties
QED 0.068
Synth 5.741
Natural Product Likeliness 0.898
NR-PPAR-gamma 0.158
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.44
Pgp-sub 0
HIA 1
CACO-2 -7.195
Distribution
MDCK 0.00000565
BBB 0
PPB 0.894617
VDSS 0.298
Metabolism
FU 0.580131
CYP1A2-inh 0.022
CYP1A2-sub 0.003
CYP2c19-inh 0.006
CYP2c19-sub 0.015
CYP2c9-inh 0.266
CYP2c9-sub 0.009
CYP2d6-inh 0
CYP2d6-sub 0.05
CYP3a4-inh 0.005
CYP3a4-sub 0.002
Excretion
CL 9.827
T12 0.97
Toxicity
hERG 0.016
Ames 0.08
ROA 0
SkinSen 0.951
Carcinogencity 0.008
EI 0.945
Respiratory 0
NR-Aromatase 0.294
Antiviral Prediction
Antiviral Yes
Prediction 0.6683
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