23731-06-8 5-(Chloromethyl)-2-hydroxybenzaldehyde

Introduction

CAS No. :	23731-06-8	MDL No. :	MFCD00226977
Formula :	C8H7ClO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WFACWTZLXIFJCM-UHFFFAOYSA-N
M.W :	170.59	Pubchem ID :	335291
Synonyms :		Chemical Name :	5-(Chloromethyl)-2-hydroxybenzaldehyde

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.61
TPSA :	37.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.38
Log Po/w (XLOGP3) :	1.97
Log Po/w (WLOGP) :	1.79
Log Po/w (MLOGP) :	1.44
Log Po/w (SILICOS-IT) :	2.46
Consensus Log Po/w :	1.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.41
Solubility :	0.663 mg/ml ; 0.00389 mol/l
Class :	Soluble
Log S (Ali) :	-2.38
Solubility :	0.713 mg/ml ; 0.00418 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.79
Solubility :	0.279 mg/ml ; 0.00164 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.21

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P261-P264-P270-P271-P280-P302+P352-P304+P340-P308+P313-P310-P330-P361-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H311-H331-H341	Packing Group:	Ⅲ
GHS Pictogram:

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