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

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Chemoinformaics analysis of Fluorocarpamine


Physiochemical Properties
Molecular Weight 1113.3 nRot 13
Heavy Atom Molecular Weight 1024.59 nRig 2
Exact Molecular Weight 1112.58 nRing 8
Solubility: LogS -1.729 nHRing 3
Solubility: LogP 2.015 No. of Aliphatic Rings 8
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 166 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 78 No. of Aromatic Carbocycles 0
nHetero 22 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 88 No. of Saturated Hetero Cycles 3
No. of Carbon atom 56 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 22 No. of Arom Bond 0
nHA 21 APOL 169.842
nHD 11 BPOL 104.774
Medicinal Chemistry Properties
QED 0.435
Synth 2.497
Natural Product Likeliness 1.464
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.006
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.222
Distribution
MDCK 0.0000219
BBB 0.907
PPB 0.74094
VDSS 1.452
Metabolism
FU 0.34635
CYP1A2-inh 0.96
CYP1A2-sub 0.845
CYP2c19-inh 0.82
CYP2c19-sub 0.791
CYP2c9-inh 0.716
CYP2c9-sub 0.305
CYP2d6-inh 0.196
CYP2d6-sub 0.09
CYP3a4-inh 0.046
CYP3a4-sub 0.291
Excretion
CL 10.143
T12 0.832
Toxicity
hERG 0.009
Ames 0.031
ROA 0.014
SkinSen 0.656
Carcinogencity 0.126
EI 0.991
Respiratory 0.253
NR-Aromatase 0.004
Antiviral Prediction
Antiviral Yes
Prediction 0.801755
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