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

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Chemoinformaics analysis of 1, 6-anhydro


Physiochemical Properties
Molecular Weight 356.396 nRot 3
Heavy Atom Molecular Weight 336.236 nRig 21
Exact Molecular Weight 356.093 nRing 4
Solubility: LogS -3.735 nHRing 3
Solubility: LogP 2.158 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 3
No. of Carbon atom 16 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 7 No. of Arom Bond 6
nHA 7 APOL 48.5699
nHD 0 BPOL 35.4001
Medicinal Chemistry Properties
QED 0.756
Synth 4.631
Natural Product Likeliness 0.601
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.042
Pgp-sub 0
HIA 0.004
CACO-2 -4.886
Distribution
MDCK 0.0000374
BBB 0.101
PPB 0.776025
VDSS 0.485
Metabolism
FU 0.314691
CYP1A2-inh 0.007
CYP1A2-sub 0.134
CYP2c19-inh 0.09
CYP2c19-sub 0.874
CYP2c9-inh 0.035
CYP2c9-sub 0.077
CYP2d6-inh 0.004
CYP2d6-sub 0.435
CYP3a4-inh 0.015
CYP3a4-sub 0.528
Excretion
CL 0.772
T12 0.082
Toxicity
hERG 0.015
Ames 0.874
ROA 0.077
SkinSen 0.126
Carcinogencity 0.858
EI 0.074
Respiratory 0.875
NR-Aromatase 0.505
Antiviral Prediction
Antiviral Yes
Prediction 0.706115
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