2-Naphthoyl Chloride

Introduction

CAS No. :	2243-83-6	MDL No. :	MFCD00004093
Formula :	C11H7ClO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XNLBCXGRQWUJLU-UHFFFAOYSA-N
M.W :	190.63	Pubchem ID :	75246
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.13
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	4.26
Log Po/w (WLOGP) :	3.22
Log Po/w (MLOGP) :	3.03
Log Po/w (SILICOS-IT) :	3.47
Consensus Log Po/w :	3.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.21
Solubility :	0.0118 mg/ml ; 0.0000618 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.33
Solubility :	0.00891 mg/ml ; 0.0000467 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.64
Solubility :	0.00437 mg/ml ; 0.0000229 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.03

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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