4-Cyclopropylnaphthalen-1-amine

Introduction

CAS No. :	878671-94-4	MDL No. :	MFCD11109543
Formula :	C13H13N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NYKSBMRQNSCVMO-UHFFFAOYSA-N
M.W :	183.25	Pubchem ID :	53482112
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.23
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.82
TPSA :	26.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	3.4
Log Po/w (WLOGP) :	3.24
Log Po/w (MLOGP) :	2.99
Log Po/w (SILICOS-IT) :	3.27
Consensus Log Po/w :	3.01

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.58
Solubility :	0.0481 mg/ml ; 0.000263 mol/l
Class :	Soluble
Log S (Ali) :	-3.63
Solubility :	0.0434 mg/ml ; 0.000237 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.31
Solubility :	0.00891 mg/ml ; 0.0000486 mol/l
Class :	Moderately soluble

Medicinal Chemistry

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

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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