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

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Chemoinformaics analysis of Fawcettidine


Physiochemical Properties
Molecular Weight 245.366 nRot 0
Heavy Atom Molecular Weight 222.182 nRig 20
Exact Molecular Weight 245.178 nRing 4
Solubility: LogS -2.859 nHRing 2
Solubility: LogP 2.744 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 41 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 2
No. of Carbon atom 16 No. of Saturated Rings 3
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 2 APOL 43.9582
nHD 0 BPOL 25.6518
Medicinal Chemistry Properties
QED 0.654
Synth 5.584
Natural Product Likeliness 1.71
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.083
Pgp-sub 0.007
HIA 0.015
CACO-2 -4.761
Distribution
MDCK 0.0000144
BBB 0.914
PPB 0.490219
VDSS 2.153
Metabolism
FU 0.571899
CYP1A2-inh 0.069
CYP1A2-sub 0.484
CYP2c19-inh 0.335
CYP2c19-sub 0.859
CYP2c9-inh 0.12
CYP2c9-sub 0.155
CYP2d6-inh 0.024
CYP2d6-sub 0.697
CYP3a4-inh 0.429
CYP3a4-sub 0.485
Excretion
CL 19.508
T12 0.559
Toxicity
hERG 0.178
Ames 0.197
ROA 0.622
SkinSen 0.853
Carcinogencity 0.82
EI 0.372
Respiratory 0.73
NR-Aromatase 0.113
Antiviral Prediction
Antiviral Yes
Prediction 0.706262
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