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

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Chemoinformaics analysis of Acutissimins A


Physiochemical Properties
Molecular Weight 1206.89 nRot 2
Heavy Atom Molecular Weight 1168.58 nRig 76
Exact Molecular Weight 1206.14 nRing 13
Solubility: LogS -4.087 nHRing 6
Solubility: LogP 2.495 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 7
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 125 No. of Aliphatic Hetero Cycles 6
No. of Heavy Atom 87 No. of Aromatic Carbocycles 7
nHetero 31 No. of Aromatic Hetero Cycles 0
nBridge Head 6 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 0
No. of Carbon atom 56 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 42
No. of Oxygen atom 31 No. of Arom Bond 42
nHA 31 APOL 143.72
nHD 20 BPOL 52.8779
Medicinal Chemistry Properties
QED 0.067
Synth 3.936
Natural Product Likeliness 1.222
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.176
Pgp-sub 0
HIA 1
CACO-2 -7.483
Distribution
MDCK 0.00000189
BBB 0
PPB 0.958163
VDSS 0.029
Metabolism
FU 0.90496
CYP1A2-inh 0.002
CYP1A2-sub 0.005
CYP2c19-inh 0.002
CYP2c19-sub 0.014
CYP2c9-inh 0.094
CYP2c9-sub 0.014
CYP2d6-inh 0
CYP2d6-sub 0.051
CYP3a4-inh 0.001
CYP3a4-sub 0.009
Excretion
CL 8.569
T12 0.84
Toxicity
hERG 0.003
Ames 0.064
ROA 0
SkinSen 0.956
Carcinogencity 0.002
EI 0.94
Respiratory 0
NR-Aromatase 0.177
Antiviral Prediction
Antiviral Yes
Prediction 0.755787
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