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

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Chemoinformaics analysis of (-)-Epicedrol


Physiochemical Properties
Molecular Weight 222.372 nRot 0
Heavy Atom Molecular Weight 196.164 nRig 13
Exact Molecular Weight 222.198 nRing 3
Solubility: LogS -3.948 nHRing 0
Solubility: LogP 4.031 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 42 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 3
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 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 43.1886
nHD 1 BPOL 26.0834
Medicinal Chemistry Properties
QED 0.664
Synth 5.449
Natural Product Likeliness 2.976
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.081
Pgp-sub 0
HIA 0.008
CACO-2 -4.653
Distribution
MDCK 0.0000184
BBB 0.912
PPB 0.893312
VDSS 1.304
Metabolism
FU 0.14085
CYP1A2-inh 0.073
CYP1A2-sub 0.394
CYP2c19-inh 0.111
CYP2c19-sub 0.915
CYP2c9-inh 0.234
CYP2c9-sub 0.453
CYP2d6-inh 0.017
CYP2d6-sub 0.627
CYP3a4-inh 0.206
CYP3a4-sub 0.274
Excretion
CL 15.141
T12 0.12
Toxicity
hERG 0.008
Ames 0.007
ROA 0.041
SkinSen 0.044
Carcinogencity 0.022
EI 0.915
Respiratory 0.909
NR-Aromatase 0.026
Antiviral Prediction
Antiviral Yes
Prediction 0.84627
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