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

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Chemoinformaics analysis of Epicubenol


Physiochemical Properties
Molecular Weight 222.372 nRot 1
Heavy Atom Molecular Weight 196.164 nRig 11
Exact Molecular Weight 222.198 nRing 2
Solubility: LogS -4.078 nHRing 0
Solubility: LogP 4.61 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
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 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 1
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 0.669
Synth 4.262
Natural Product Likeliness 3.06
NR-PPAR-gamma 0.018
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.005
Pgp-sub 0.057
HIA 0.004
CACO-2 -4.376
Distribution
MDCK 0.0000196
BBB 0.083
PPB 0.946119
VDSS 1.025
Metabolism
FU 0.0308782
CYP1A2-inh 0.592
CYP1A2-sub 0.215
CYP2c19-inh 0.201
CYP2c19-sub 0.868
CYP2c9-inh 0.402
CYP2c9-sub 0.164
CYP2d6-inh 0.017
CYP2d6-sub 0.172
CYP3a4-inh 0.349
CYP3a4-sub 0.458
Excretion
CL 13.018
T12 0.177
Toxicity
hERG 0.05
Ames 0.01
ROA 0.362
SkinSen 0.094
Carcinogencity 0.074
EI 0.326
Respiratory 0.604
NR-Aromatase 0.11
Antiviral Prediction
Antiviral Yes
Prediction 0.91578
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