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

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Chemoinformaics analysis of Woodfordin D


Physiochemical Properties
Molecular Weight 2505.74 nRot 16
Heavy Atom Molecular Weight 2429.13 nRig 137
Exact Molecular Weight 2504.24 nRing 19
Solubility: LogS -1.187 nHRing 6
Solubility: LogP 2.204 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 13
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 255 No. of Aliphatic Hetero Cycles 6
No. of Heavy Atom 179 No. of Aromatic Carbocycles 13
nHetero 70 No. of Aromatic Hetero Cycles 0
nBridge Head 8 No. Saturated Carbocycles 0
No. of Hydrogen atom 76 No. of Saturated Hetero Cycles 1
No. of Carbon atom 109 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 78
No. of Oxygen atom 70 No. of Arom Bond 78
nHA 70 APOL 288.846
nHD 38 BPOL 118.776
Medicinal Chemistry Properties
QED 0.028
Synth 9.373
Natural Product Likeliness 0.737
NR-PPAR-gamma 0
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.047
Pgp-sub 0
HIA 1
CACO-2 -8.437
Distribution
MDCK 0.00000221
BBB 0
PPB 0.983156
VDSS -0.742
Metabolism
FU 21.9219
CYP1A2-inh 0.001
CYP1A2-sub 0
CYP2c19-inh 0
CYP2c19-sub 0.001
CYP2c9-inh 0.021
CYP2c9-sub 0
CYP2d6-inh 0
CYP2d6-sub 0.004
CYP3a4-inh 0
CYP3a4-sub 0
Excretion
CL 10.005
T12 0.998
Toxicity
hERG 0
Ames 0.004
ROA 0
SkinSen 0.985
Carcinogencity 0
EI 0.985
Respiratory 0
NR-Aromatase 0.007
Antiviral Prediction
Antiviral Yes
Prediction 0.755468
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