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

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Chemoinformaics analysis of Crotananine


Physiochemical Properties
Molecular Weight 323.389 nRot 0
Heavy Atom Molecular Weight 298.189 nRig 21
Exact Molecular Weight 323.173 nRing 3
Solubility: LogS -1.868 nHRing 3
Solubility: LogP 1.239 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 48 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 25 No. of Saturated Hetero Cycles 2
No. of Carbon atom 17 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 6 APOL 50.1698
nHD 1 BPOL 31.9982
Medicinal Chemistry Properties
QED 0.523
Synth 5.057
Natural Product Likeliness 2.28
NR-PPAR-gamma 0.011
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.016
Pgp-sub 0.052
HIA 0.064
CACO-2 -4.819
Distribution
MDCK 0.000146289
BBB 0.297
PPB 0.509402
VDSS 1.036
Metabolism
FU 0.663661
CYP1A2-inh 0.051
CYP1A2-sub 0.082
CYP2c19-inh 0.021
CYP2c19-sub 0.44
CYP2c9-inh 0.007
CYP2c9-sub 0.086
CYP2d6-inh 0.01
CYP2d6-sub 0.271
CYP3a4-inh 0.184
CYP3a4-sub 0.324
Excretion
CL 11.394
T12 0.669
Toxicity
hERG 0.015
Ames 0.01
ROA 0.131
SkinSen 0.049
Carcinogencity 0.916
EI 0.021
Respiratory 0.704
NR-Aromatase 0.005
Antiviral Prediction
Antiviral Yes
Prediction 0.888232
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