1-(2-Fluorobenzyl)-1H-pyrazolo[3,4-b]pyridine-3-carboximidamide hydrochloride

Introduction

CAS No. :	256499-19-1	MDL No. :	MFCD18432772
Formula :	C14H13ClFN5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DQASIYVADJWVLY-UHFFFAOYSA-N
M.W :	305.74	Pubchem ID :	57415844
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.07
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	81.46
TPSA :	80.58 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.63
Log Po/w (WLOGP) :	3.13
Log Po/w (MLOGP) :	2.71
Log Po/w (SILICOS-IT) :	1.99
Consensus Log Po/w :	2.09

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.72
Solubility :	0.0578 mg/ml ; 0.000189 mol/l
Class :	Soluble
Log S (Ali) :	-3.97
Solubility :	0.0326 mg/ml ; 0.000107 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.65
Solubility :	0.00686 mg/ml ; 0.0000224 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.57

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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