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

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Chemoinformaics analysis of Fortunellin


Physiochemical Properties
Molecular Weight 592.55 nRot 7
Heavy Atom Molecular Weight 560.294 nRig 30
Exact Molecular Weight 592.179 nRing 5
Solubility: LogS -4.165 nHRing 3
Solubility: LogP 1.558 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 74 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 42 No. of Aromatic Carbocycles 2
nHetero 14 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 2
No. of Carbon atom 28 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 14 No. of Arom Bond 17
nHA 14 APOL 79.3254
nHD 7 BPOL 43.3866
Medicinal Chemistry Properties
QED 0.179
Synth 4.556
Natural Product Likeliness 1.917
NR-PPAR-gamma 0.377
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.009
Pgp-sub 0.998
HIA 0.853
CACO-2 -6.363
Distribution
MDCK 0.0000464
BBB 0.091
PPB 0.776091
VDSS 0.666
Metabolism
FU 0.129806
CYP1A2-inh 0.111
CYP1A2-sub 0.127
CYP2c19-inh 0.043
CYP2c19-sub 0.097
CYP2c9-inh 0.016
CYP2c9-sub 0.335
CYP2d6-inh 0.081
CYP2d6-sub 0.298
CYP3a4-inh 0.044
CYP3a4-sub 0.026
Excretion
CL 1.336
T12 0.479
Toxicity
hERG 0.35
Ames 0.722
ROA 0.023
SkinSen 0.713
Carcinogencity 0.126
EI 0.063
Respiratory 0.079
NR-Aromatase 0.874
Antiviral Prediction
Antiviral Yes
Prediction 0.851282
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