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

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Chemoinformaics analysis of Woodfordin B


Physiochemical Properties
Molecular Weight 1723.21 nRot 15
Heavy Atom Molecular Weight 1668.78 nRig 87
Exact Molecular Weight 1722.18 nRing 12
Solubility: LogS -0.962 nHRing 3
Solubility: LogP 2.319 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 9
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 177 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 123 No. of Aromatic Carbocycles 9
nHetero 48 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 54 No. of Saturated Hetero Cycles 1
No. of Carbon atom 75 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 54
No. of Oxygen atom 48 No. of Arom Bond 54
nHA 48 APOL 199.753
nHD 27 BPOL 81.9492
Medicinal Chemistry Properties
QED 0.03
Synth 7.84
Natural Product Likeliness 0.958
NR-PPAR-gamma 0.016
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.196
Pgp-sub 0
HIA 1
CACO-2 -7.846
Distribution
MDCK 0.00000373
BBB 0
PPB 0.930917
VDSS -0.239
Metabolism
FU 2.78447
CYP1A2-inh 0.023
CYP1A2-sub 0
CYP2c19-inh 0.002
CYP2c19-sub 0.003
CYP2c9-inh 0.068
CYP2c9-sub 0.001
CYP2d6-inh 0
CYP2d6-sub 0.013
CYP3a4-inh 0
CYP3a4-sub 0
Excretion
CL 11.2
T12 0.993
Toxicity
hERG 0.003
Ames 0.013
ROA 0
SkinSen 0.98
Carcinogencity 0.001
EI 0.974
Respiratory 0
NR-Aromatase 0.057
Antiviral Prediction
Antiviral Yes
Prediction 0.707938
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