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Chemoinformaics analysis of woodfordin C


Physiochemical Properties
Molecular Weight 1721.19 nRot 7
Heavy Atom Molecular Weight 1668.78 nRig 99
Exact Molecular Weight 1720.16 nRing 14
Solubility: LogS -2.06 nHRing 5
Solubility: LogP 2.229 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 9
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 175 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 123 No. of Aromatic Carbocycles 9
nHetero 48 No. of Aromatic Hetero Cycles 0
nBridge Head 8 No. Saturated Carbocycles 0
No. of Hydrogen atom 52 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 198.419
nHD 26 BPOL 81.6788
Medicinal Chemistry Properties
QED 0.047
Synth 8.39
Natural Product Likeliness 0.786
NR-PPAR-gamma 0.011
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.335
Pgp-sub 0
HIA 1
CACO-2 -7.831
Distribution
MDCK 0.00000455
BBB 0
PPB 0.935481
VDSS -0.2
Metabolism
FU 3.28652
CYP1A2-inh 0.006
CYP1A2-sub 0
CYP2c19-inh 0.001
CYP2c19-sub 0.004
CYP2c9-inh 0.066
CYP2c9-sub 0.001
CYP2d6-inh 0
CYP2d6-sub 0.014
CYP3a4-inh 0
CYP3a4-sub 0
Excretion
CL 9.694
T12 0.991
Toxicity
hERG 0.001
Ames 0.018
ROA 0
SkinSen 0.975
Carcinogencity 0.001
EI 0.972
Respiratory 0
NR-Aromatase 0.051
Antiviral Prediction
Antiviral Yes
Prediction 0.701938
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