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

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Chemoinformaics analysis of Flacourtin


Physiochemical Properties
Molecular Weight 406.387 nRot 6
Heavy Atom Molecular Weight 384.211 nRig 2
Exact Molecular Weight 406.126 nRing 3
Solubility: LogS -5.086 nHRing 1
Solubility: LogP 7.333 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 29 No. of Aromatic Carbocycles 2
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 20 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 9 No. of Arom Bond 12
nHA 9 APOL 55.2874
nHD 5 BPOL 28.1466
Medicinal Chemistry Properties
QED 0.282
Synth 2.621
Natural Product Likeliness 1.102
NR-PPAR-gamma 0.956
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.008
CACO-2 -4.78
Distribution
MDCK 0.0000178
BBB 0.172
PPB 0.984764
VDSS 0.774
Metabolism
FU 0.0152674
CYP1A2-inh 0.278
CYP1A2-sub 0.201
CYP2c19-inh 0.201
CYP2c19-sub 0.291
CYP2c9-inh 0.321
CYP2c9-sub 0.982
CYP2d6-inh 0.007
CYP2d6-sub 0.073
CYP3a4-inh 0.063
CYP3a4-sub 0.023
Excretion
CL 2.275
T12 0.351
Toxicity
hERG 0.031
Ames 0.003
ROA 0.021
SkinSen 0.95
Carcinogencity 0.065
EI 0.979
Respiratory 0.495
NR-Aromatase 0.414
Antiviral Prediction
Antiviral Yes
Prediction 0.570967
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