4-(Aminomethyl)-2-methoxyphenol hydrochloride

Introduction

CAS No. :	7149-10-2	MDL No. :	MFCD00012864
Formula :	C8H12ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PUDMGOSXPCMUJZ-UHFFFAOYSA-N
M.W :	189.64	Pubchem ID :	165576
Synonyms :	Vanillylamine hydrochloride	Chemical Name :	4-(Aminomethyl)-2-methoxyphenol hydrochloride

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.6
TPSA :	55.48 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 :	Yes
Log Kp (skin permeation) :	-7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.53
Log Po/w (WLOGP) :	1.51
Log Po/w (MLOGP) :	0.92
Log Po/w (SILICOS-IT) :	0.95
Consensus Log Po/w :	0.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.59
Solubility :	4.9 mg/ml ; 0.0258 mol/l
Class :	Very soluble
Log S (Ali) :	-1.27
Solubility :	10.3 mg/ml ; 0.0542 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.98
Solubility :	1.99 mg/ml ; 0.0105 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.15

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

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