4-Propylnaphthalen-1-amine hydrochloride

Introduction

CAS No. :	2197053-89-5	MDL No. :	MFCD31537555
Formula :	C13H16ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MPLFGDAWGRVBIN-UHFFFAOYSA-N
M.W :	221.73	Pubchem ID :	131632330
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.23
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.9
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) :	-4.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.63
Log Po/w (WLOGP) :	4.18
Log Po/w (MLOGP) :	3.65
Log Po/w (SILICOS-IT) :	3.42
Consensus Log Po/w :	3.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.49
Solubility :	0.00713 mg/ml ; 0.0000321 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.9
Solubility :	0.00278 mg/ml ; 0.0000125 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.91
Solubility :	0.00272 mg/ml ; 0.0000123 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.11

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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