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

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Chemoinformaics analysis of Clerodane Furano Diterpene


Physiochemical Properties
Molecular Weight 626.476 nRot 6
Heavy Atom Molecular Weight 600.268 nRig 33
Exact Molecular Weight 626.112 nRing 6
Solubility: LogS -4.536 nHRing 4
Solubility: LogP -1.915 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 70 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 44 No. of Aromatic Carbocycles 2
nHetero 18 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 2
No. of Carbon atom 26 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 18 No. of Arom Bond 19
nHA 18 APOL 75.1926
nHD 10 BPOL 38.2354
Medicinal Chemistry Properties
QED 0.093
Synth 5.371
Natural Product Likeliness 1.339
NR-PPAR-gamma 0.577
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.999
HIA 0.977
CACO-2 -6.503
Distribution
MDCK 0.000163978
BBB 0.094
PPB 0.675915
VDSS 1.052
Metabolism
FU 0.266424
CYP1A2-inh 0.004
CYP1A2-sub 0.015
CYP2c19-inh 0.003
CYP2c19-sub 0.047
CYP2c9-inh 0
CYP2c9-sub 0.054
CYP2d6-inh 0
CYP2d6-sub 0.091
CYP3a4-inh 0.003
CYP3a4-sub 0
Excretion
CL 1.268
T12 0.421
Toxicity
hERG 0
Ames 0.69
ROA 0.036
SkinSen 0.045
Carcinogencity 0.15
EI 0.005
Respiratory 0.007
NR-Aromatase 0.631
Antiviral Prediction
Antiviral Yes
Prediction 0.595163
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