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

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Chemoinformaics analysis of Chasmanthin


Physiochemical Properties
Molecular Weight 374.389 nRot 1
Heavy Atom Molecular Weight 352.213 nRig 28
Exact Molecular Weight 374.137 nRing 7
Solubility: LogS -4.241 nHRing 5
Solubility: LogP 2.568 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 49 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 27 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 4
No. of Carbon atom 20 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 7 No. of Arom Bond 5
nHA 7 APOL 53.6834
nHD 1 BPOL 30.7506
Medicinal Chemistry Properties
QED 0.59
Synth 5.848
Natural Product Likeliness 3.495
NR-PPAR-gamma 0.053
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.893
Pgp-sub 0.004
HIA 0.007
CACO-2 -5.281
Distribution
MDCK 0.0000508
BBB 0.803
PPB 0.870528
VDSS 2.134
Metabolism
FU 0.183653
CYP1A2-inh 0.086
CYP1A2-sub 0.52
CYP2c19-inh 0.159
CYP2c19-sub 0.429
CYP2c9-inh 0.035
CYP2c9-sub 0.025
CYP2d6-inh 0.012
CYP2d6-sub 0.173
CYP3a4-inh 0.905
CYP3a4-sub 0.286
Excretion
CL 13.655
T12 0.069
Toxicity
hERG 0.044
Ames 0.095
ROA 0.959
SkinSen 0.211
Carcinogencity 0.666
EI 0.059
Respiratory 0.968
NR-Aromatase 0.841
Antiviral Prediction
Antiviral Yes
Prediction 0.552994
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