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

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Chemoinformaics analysis of Ancistrocline


Physiochemical Properties
Molecular Weight 421.537 nRot 4
Heavy Atom Molecular Weight 390.289 nRig 22
Exact Molecular Weight 421.225 nRing 4
Solubility: LogS -5.78 nHRing 1
Solubility: LogP 5.371 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 62 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 31 No. of Aromatic Carbocycles 3
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 31 No. of Saturated Hetero Cycles 0
No. of Carbon atom 26 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 16
No. of Oxygen atom 4 No. of Arom Bond 17
nHA 5 APOL 68.3986
nHD 1 BPOL 38.0174
Medicinal Chemistry Properties
QED 0.604
Synth 3.555
Natural Product Likeliness 1.486
NR-PPAR-gamma 0.012
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.981
Pgp-sub 0.979
HIA 0.014
CACO-2 -4.873
Distribution
MDCK 0.0000272
BBB 0.278
PPB 0.884833
VDSS 0.76
Metabolism
FU 0.0419777
CYP1A2-inh 0.361
CYP1A2-sub 0.982
CYP2c19-inh 0.213
CYP2c19-sub 0.93
CYP2c9-inh 0.07
CYP2c9-sub 0.885
CYP2d6-inh 0.601
CYP2d6-sub 0.934
CYP3a4-inh 0.174
CYP3a4-sub 0.932
Excretion
CL 6.709
T12 0.135
Toxicity
hERG 0.751
Ames 0.429
ROA 0.886
SkinSen 0.136
Carcinogencity 0.035
EI 0.009
Respiratory 0.899
NR-Aromatase 0.014
Antiviral Prediction
Antiviral Yes
Prediction 0.766009
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