4-(Aminomethyl)-2-methylphenol hydrochloride

Introduction

CAS No. :	1228880-52-1	MDL No. :	MFCD24849635
Formula :	C8H12ClNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BMTYWDVMBUWAAT-UHFFFAOYSA-N
M.W :	173.64	Pubchem ID :	68454134
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	48.07
TPSA :	46.25 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) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.59
Log Po/w (WLOGP) :	1.81
Log Po/w (MLOGP) :	1.53
Log Po/w (SILICOS-IT) :	1.42
Consensus Log Po/w :	1.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.26
Solubility :	0.963 mg/ml ; 0.00555 mol/l
Class :	Soluble
Log S (Ali) :	-2.17
Solubility :	1.17 mg/ml ; 0.00672 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.23
Solubility :	1.03 mg/ml ; 0.00596 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-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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