(4-(Aminomethyl)pyridin-2-yl)methanol hydrochloride

Introduction

CAS No. :	1844884-59-8	MDL No. :	N/A
Formula :	C7H11ClN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SQCHJUFRILMMCD-UHFFFAOYSA-N
M.W :	174.63	Pubchem ID :	118607043
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	45.0
TPSA :	59.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.34
Log Po/w (WLOGP) :	0.53
Log Po/w (MLOGP) :	-0.33
Log Po/w (SILICOS-IT) :	0.78
Consensus Log Po/w :	0.13

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.98
Solubility :	18.3 mg/ml ; 0.105 mol/l
Class :	Very soluble
Log S (Ali) :	-0.44
Solubility :	63.4 mg/ml ; 0.363 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.87
Solubility :	2.35 mg/ml ; 0.0135 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.49

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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