4-Phenethylaniline hydrochloride

Introduction

CAS No. :	71845-20-0	MDL No. :	MFCD06801189
Formula :	C14H16ClN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QJWSMOWGHWIWRZ-UHFFFAOYSA-N
M.W :	233.74	Pubchem ID :	22419956
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.07
TPSA :	26.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.91
Log Po/w (WLOGP) :	3.86
Log Po/w (MLOGP) :	3.86
Log Po/w (SILICOS-IT) :	3.52
Consensus Log Po/w :	3.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.74
Solubility :	0.00426 mg/ml ; 0.0000182 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.19
Solubility :	0.0015 mg/ml ; 0.00000642 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.37
Solubility :	0.000999 mg/ml ; 0.00000428 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.25

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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