1-(4-(Aminomethyl)phenyl)-N,N-dimethylmethanamine hydrochloride

Introduction

CAS No. :	242452-35-3	MDL No. :	MFCD28134445
Formula :	C10H17ClN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LFCMEOQPOFYDRK-UHFFFAOYSA-N
M.W :	200.71	Pubchem ID :	86280420
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.56
TPSA :	29.26 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) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.42
Log Po/w (WLOGP) :	1.71
Log Po/w (MLOGP) :	1.86
Log Po/w (SILICOS-IT) :	1.35
Consensus Log Po/w :	1.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.12
Solubility :	1.51 mg/ml ; 0.00754 mol/l
Class :	Soluble
Log S (Ali) :	-1.64
Solubility :	4.61 mg/ml ; 0.023 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.95
Solubility :	0.226 mg/ml ; 0.00112 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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