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

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Chemoinformaics analysis of Clausenidin


Physiochemical Properties
Molecular Weight 328.364 nRot 2
Heavy Atom Molecular Weight 308.204 nRig 19
Exact Molecular Weight 328.131 nRing 3
Solubility: LogS -4.147 nHRing 2
Solubility: LogP 4.132 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 5 No. of Arom Bond 11
nHA 5 APOL 49.0759
nHD 1 BPOL 25.2721
Medicinal Chemistry Properties
QED 0.672
Synth 3.224
Natural Product Likeliness 2.011
NR-PPAR-gamma 0.931
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.833
Pgp-sub 0
HIA 0.061
CACO-2 -4.655
Distribution
MDCK 0.0000271
BBB 0.018
PPB 0.884261
VDSS 1.144
Metabolism
FU 0.0978809
CYP1A2-inh 0.869
CYP1A2-sub 0.776
CYP2c19-inh 0.773
CYP2c19-sub 0.222
CYP2c9-inh 0.797
CYP2c9-sub 0.882
CYP2d6-inh 0.678
CYP2d6-sub 0.432
CYP3a4-inh 0.617
CYP3a4-sub 0.267
Excretion
CL 1.796
T12 0.198
Toxicity
hERG 0.005
Ames 0.026
ROA 0.78
SkinSen 0.29
Carcinogencity 0.904
EI 0.059
Respiratory 0.504
NR-Aromatase 0.897
Antiviral Prediction
Antiviral Yes
Prediction 0.774993
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