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

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Chemoinformaics analysis of Woodfordin I


Physiochemical Properties
Molecular Weight 1737.19 nRot 9
Heavy Atom Molecular Weight 1684.78 nRig 97
Exact Molecular Weight 1736.16 nRing 12
Solubility: LogS -2.318 nHRing 3
Solubility: LogP 1.589 No. of Aliphatic Rings 3
Acid Count 1 No. of Aromatic Rings 9
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 176 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 124 No. of Aromatic Carbocycles 9
nHetero 49 No. of Aromatic Hetero Cycles 0
nBridge Head 6 No. Saturated Carbocycles 0
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 0
No. of Carbon atom 75 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 54
No. of Oxygen atom 49 No. of Arom Bond 54
nHA 48 APOL 199.221
nHD 27 BPOL 80.8108
Medicinal Chemistry Properties
QED 0.043
Synth 8.327
Natural Product Likeliness 0.772
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.044
Pgp-sub 0
HIA 1
CACO-2 -7.889
Distribution
MDCK 0.00000289
BBB 0
PPB 0.881748
VDSS -0.171
Metabolism
FU 3.17216
CYP1A2-inh 0.003
CYP1A2-sub 0
CYP2c19-inh 0.001
CYP2c19-sub 0.003
CYP2c9-inh 0.062
CYP2c9-sub 0.001
CYP2d6-inh 0
CYP2d6-sub 0.01
CYP3a4-inh 0
CYP3a4-sub 0
Excretion
CL 6.771
T12 0.994
Toxicity
hERG 0.001
Ames 0.008
ROA 0
SkinSen 0.966
Carcinogencity 0
EI 0.96
Respiratory 0
NR-Aromatase 0.049
Antiviral Prediction
Antiviral Yes
Prediction 0.706605
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