(4-(4-Chlorophenoxy)phenyl)methanamine hydrochloride

Introduction

CAS No. :	262862-71-5	MDL No. :	MFCD02089410
Formula :	C13H13Cl2NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BFQVELFTOFIOEB-UHFFFAOYSA-N
M.W :	270.15	Pubchem ID :	17749861
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.61
TPSA :	35.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.74
Log Po/w (WLOGP) :	4.24
Log Po/w (MLOGP) :	3.47
Log Po/w (SILICOS-IT) :	3.29
Consensus Log Po/w :	2.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.2
Solubility :	0.0172 mg/ml ; 0.0000638 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.17
Solubility :	0.0182 mg/ml ; 0.0000672 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.32
Solubility :	0.00128 mg/ml ; 0.00000474 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.64

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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