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

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Chemoinformaics analysis of Clausenol


Physiochemical Properties
Molecular Weight 468.81 nRot 5
Heavy Atom Molecular Weight 412.362 nRig 21
Exact Molecular Weight 468.433 nRing 4
Solubility: LogS -6.693 nHRing 0
Solubility: LogP 8.264 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 90 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 56 No. of Saturated Hetero Cycles 0
No. of Carbon atom 33 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 93.2524
nHD 1 BPOL 56.1796
Medicinal Chemistry Properties
QED 0.399
Synth 5.028
Natural Product Likeliness 3.021
NR-PPAR-gamma 0.019
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.373
Pgp-sub 0
HIA 0.03
CACO-2 -4.863
Distribution
MDCK 0.00000683
BBB 0.706
PPB 0.995885
VDSS 2.718
Metabolism
FU 0.0182448
CYP1A2-inh 0.025
CYP1A2-sub 0.569
CYP2c19-inh 0.067
CYP2c19-sub 0.975
CYP2c9-inh 0.087
CYP2c9-sub 0.591
CYP2d6-inh 0.039
CYP2d6-sub 0.851
CYP3a4-inh 0.271
CYP3a4-sub 0.729
Excretion
CL 11.464
T12 0.004
Toxicity
hERG 0.004
Ames 0.004
ROA 0.144
SkinSen 0.038
Carcinogencity 0.021
EI 0.124
Respiratory 0.781
NR-Aromatase 0.439
Antiviral Prediction
Antiviral No
Prediction 0.639686
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