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

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Chemoinformaics analysis of Acoschimperoside P


Physiochemical Properties
Molecular Weight 592.726 nRot 5
Heavy Atom Molecular Weight 544.342 nRig 32
Exact Molecular Weight 592.325 nRing 6
Solubility: LogS -3.966 nHRing 2
Solubility: LogP 2.725 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 90 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 42 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 1
No. of Carbon atom 32 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 10 No. of Arom Bond 0
nHA 10 APOL 93.4661
nHD 3 BPOL 58.5699
Medicinal Chemistry Properties
QED 0.295
Synth 5.413
Natural Product Likeliness 2.682
NR-PPAR-gamma 0.433
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.317
Pgp-sub 0.294
HIA 0.924
CACO-2 -5.176
Distribution
MDCK 0.0000541
BBB 0.251
PPB 0.932128
VDSS 1.28
Metabolism
FU 0.062571
CYP1A2-inh 0.001
CYP1A2-sub 0.171
CYP2c19-inh 0.004
CYP2c19-sub 0.626
CYP2c9-inh 0.027
CYP2c9-sub 0.101
CYP2d6-inh 0.007
CYP2d6-sub 0.268
CYP3a4-inh 0.074
CYP3a4-sub 0.383
Excretion
CL 5.388
T12 0.063
Toxicity
hERG 0.07
Ames 0.039
ROA 0.983
SkinSen 0.022
Carcinogencity 0.053
EI 0.005
Respiratory 0.554
NR-Aromatase 0.837
Antiviral Prediction
Antiviral Yes
Prediction 0.771255
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