1-Cyclopropylnaphthalene

Introduction

CAS No. :	25033-19-6	MDL No. :	MFCD00760297
Formula :	C13H12	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VZZBXOLWBXJHEK-UHFFFAOYSA-N
M.W :	168.23	Pubchem ID :	14668693
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.23
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.41
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	4.42
Log Po/w (WLOGP) :	3.65
Log Po/w (MLOGP) :	4.71
Log Po/w (SILICOS-IT) :	4.05
Consensus Log Po/w :	3.86

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.17
Solubility :	0.0114 mg/ml ; 0.0000675 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.14
Solubility :	0.0122 mg/ml ; 0.0000728 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.67
Solubility :	0.00364 mg/ml ; 0.0000216 mol/l
Class :	Moderately soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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