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

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Chemoinformaics analysis of Croalbinecine


Physiochemical Properties
Molecular Weight 173.212 nRot 1
Heavy Atom Molecular Weight 158.092 nRig 4
Exact Molecular Weight 173.105 nRing 2
Solubility: LogS -1.133 nHRing 2
Solubility: LogP 0.565 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 2
No. of Carbon atom 8 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 4 APOL 26.8679
nHD 3 BPOL 16.7581
Medicinal Chemistry Properties
QED 0.499
Synth 3.141
Natural Product Likeliness 1.082
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.782
Distribution
MDCK 0.0000224
BBB 0.248
PPB 0.717383
VDSS 0.302
Metabolism
FU 0.182324
CYP1A2-inh 0.084
CYP1A2-sub 0.491
CYP2c19-inh 0.08
CYP2c19-sub 0.059
CYP2c9-inh 0.303
CYP2c9-sub 0.216
CYP2d6-inh 0.149
CYP2d6-sub 0.14
CYP3a4-inh 0.012
CYP3a4-sub 0.112
Excretion
CL 3.572
T12 0.835
Toxicity
hERG 0.006
Ames 0.77
ROA 0.961
SkinSen 0.95
Carcinogencity 0.316
EI 0.99
Respiratory 0.516
NR-Aromatase 0.167
Antiviral Prediction
Antiviral No
Prediction 0.926326
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