N-Benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine hydrochloride

Introduction

CAS No. :	63-92-3	MDL No. :	MFCD00055152
Formula :	C18H23Cl2NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VBCPVIWPDJVHAN-UHFFFAOYSA-N
M.W :	340.29	Pubchem ID :	5284441
Synonyms :	Phenoxybenzamine (hydrochloride);NSC 37448;NCI-c01661;Phenoxybenzamine hydrochloride	Chemical Name :	N-Benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine hydrochloride

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	8
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	96.11
TPSA :	12.47 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.25
Log Po/w (WLOGP) :	4.85
Log Po/w (MLOGP) :	4.13
Log Po/w (SILICOS-IT) :	4.35
Consensus Log Po/w :	3.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.13
Solubility :	0.00251 mg/ml ; 0.00000736 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.26
Solubility :	0.00187 mg/ml ; 0.00000548 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.65
Solubility :	0.0000764 mg/ml ; 0.000000224 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.67

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P301+P312-P330-P501-P201-P202-P308+P313	UN#:	2811
Hazard Statements:	H302-H350	Packing Group:	Ⅲ
GHS Pictogram:

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