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

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Chemoinformaics analysis of Cimicifugic acid F


Physiochemical Properties
Molecular Weight 432.381 nRot 9
Heavy Atom Molecular Weight 412.221 nRig 16
Exact Molecular Weight 432.106 nRing 2
Solubility: LogS -3.107 nHRing 0
Solubility: LogP 1.548 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 31 No. of Aromatic Carbocycles 2
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 10 No. of Arom Bond 12
nHA 8 APOL 56.4259
nHD 5 BPOL 26.1401
Medicinal Chemistry Properties
QED 0.286
Synth 3.441
Natural Product Likeliness 1.224
NR-PPAR-gamma 0.526
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.047
HIA 0.424
CACO-2 -6.045
Distribution
MDCK 0.0000149
BBB 0.043
PPB 0.929051
VDSS 0.234
Metabolism
FU 0.0348623
CYP1A2-inh 0.124
CYP1A2-sub 0.038
CYP2c19-inh 0.036
CYP2c19-sub 0.041
CYP2c9-inh 0.143
CYP2c9-sub 0.961
CYP2d6-inh 0.033
CYP2d6-sub 0.142
CYP3a4-inh 0.463
CYP3a4-sub 0.025
Excretion
CL 1.617
T12 0.938
Toxicity
hERG 0.007
Ames 0.006
ROA 0.039
SkinSen 0.223
Carcinogencity 0.041
EI 0.337
Respiratory 0.016
NR-Aromatase 0.054
Antiviral Prediction
Antiviral Yes
Prediction 0.628404
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