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

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Chemoinformaics analysis of AC1NSU67


Physiochemical Properties
Molecular Weight 468.634 nRot 3
Heavy Atom Molecular Weight 428.314 nRig 32
Exact Molecular Weight 468.288 nRing 6
Solubility: LogS -4.721 nHRing 2
Solubility: LogP 3.764 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 74 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 2
No. of Carbon atom 29 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 79.1117
nHD 0 BPOL 47.0723
Medicinal Chemistry Properties
QED 0.552
Synth 5.939
Natural Product Likeliness 2.923
NR-PPAR-gamma 0.359
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 1
Pgp-sub 0
HIA 0.018
CACO-2 -4.916
Distribution
MDCK 0.0000436
BBB 0.919
PPB 0.93029
VDSS 1.478
Metabolism
FU 0.034533
CYP1A2-inh 0.011
CYP1A2-sub 0.519
CYP2c19-inh 0.083
CYP2c19-sub 0.942
CYP2c9-inh 0.115
CYP2c9-sub 0.069
CYP2d6-inh 0.009
CYP2d6-sub 0.58
CYP3a4-inh 0.626
CYP3a4-sub 0.911
Excretion
CL 14.623
T12 0.103
Toxicity
hERG 0.657
Ames 0.006
ROA 0.372
SkinSen 0.276
Carcinogencity 0.455
EI 0.007
Respiratory 0.916
NR-Aromatase 0.795
Antiviral Prediction
Antiviral Yes
Prediction 0.715141
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