(3-Methylpyridin-2-yl)methanamine hydrochloride

Introduction

CAS No. :	153936-25-5	MDL No. :	MFCD18384218
Formula :	C7H11ClN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RXEGAVWOPSLNLG-UHFFFAOYSA-N
M.W :	158.63	Pubchem ID :	71607201
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.84
TPSA :	38.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-10.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-4.06
Log Po/w (WLOGP) :	1.5
Log Po/w (MLOGP) :	0.55
Log Po/w (SILICOS-IT) :	1.41
Consensus Log Po/w :	-0.12

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.36
Solubility :	3600.0 mg/ml ; 22.7 mol/l
Class :	Highly soluble
Log S (Ali) :	3.84
Solubility :	1110000.0 mg/ml ; 6990.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.41
Solubility :	0.616 mg/ml ; 0.00388 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.3

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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