(R)-3-Amino-1-(3-(cyclohexylmethoxy)phenyl)propan-1-ol hydrochloride

Introduction

CAS No. :	1141934-97-5	MDL No. :	MFCD28400873
Formula :	C16H26ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BPZWRYOUJMDQSY-PKLMIRHRSA-N
M.W :	299.84	Pubchem ID :	60162270
Synonyms :	ACU-4429 hydrochloride;ACU 4429 (hydrochloride);Emixustat hydrochloride	Chemical Name :	(R)-3-Amino-1-(3-(cyclohexylmethoxy)phenyl)propan-1-ol hydrochloride

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.62
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	85.08
TPSA :	55.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.63
Log Po/w (WLOGP) :	3.51
Log Po/w (MLOGP) :	2.42
Log Po/w (SILICOS-IT) :	3.07
Consensus Log Po/w :	2.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.81
Solubility :	0.0462 mg/ml ; 0.000154 mol/l
Class :	Soluble
Log S (Ali) :	-4.48
Solubility :	0.00986 mg/ml ; 0.0000329 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.9
Solubility :	0.0373 mg/ml ; 0.000124 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.94

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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