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

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Chemoinformaics analysis of Chamaejasmenin A


Physiochemical Properties
Molecular Weight 570.55 nRot 5
Heavy Atom Molecular Weight 544.342 nRig 36
Exact Molecular Weight 570.153 nRing 6
Solubility: LogS -5.926 nHRing 2
Solubility: LogP 4.581 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 68 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 42 No. of Aromatic Carbocycles 4
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 32 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 24
No. of Oxygen atom 10 No. of Arom Bond 24
nHA 10 APOL 78.7966
nHD 4 BPOL 34.7634
Medicinal Chemistry Properties
QED 0.255
Synth 4.004
Natural Product Likeliness 0.818
NR-PPAR-gamma 0.855
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.943
Pgp-sub 0
HIA 0.106
CACO-2 -5.546
Distribution
MDCK 0.0000125
BBB 0.001
PPB 0.976817
VDSS 0.547
Metabolism
FU 0.0293253
CYP1A2-inh 0.265
CYP1A2-sub 0.849
CYP2c19-inh 0.964
CYP2c19-sub 0.058
CYP2c9-inh 0.905
CYP2c9-sub 0.972
CYP2d6-inh 0.356
CYP2d6-sub 0.911
CYP3a4-inh 0.878
CYP3a4-sub 0.182
Excretion
CL 6.142
T12 0.107
Toxicity
hERG 0.117
Ames 0.587
ROA 0.846
SkinSen 0.799
Carcinogencity 0.072
EI 0.669
Respiratory 0.336
NR-Aromatase 0.793
Antiviral Prediction
Antiviral Yes
Prediction 0.790052
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