4-Chlorobenzaldehyde

Introduction

CAS No. :	104-88-1	MDL No. :	MFCD00003379
Formula :	C7H5ClO	Boiling Point :	-
Linear Structure Formula :	(COH)C6H4(Cl)	InChI Key :	AVPYQKSLYISFPO-UHFFFAOYSA-N
M.W :	140.57	Pubchem ID :	7726
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.84
TPSA :	17.07 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) :	-5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	2.1
Log Po/w (WLOGP) :	2.15
Log Po/w (MLOGP) :	2.05
Log Po/w (SILICOS-IT) :	2.64
Consensus Log Po/w :	2.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	0.485 mg/ml ; 0.00345 mol/l
Class :	Soluble
Log S (Ali) :	-2.09
Solubility :	1.15 mg/ml ; 0.00815 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.94
Solubility :	0.163 mg/ml ; 0.00116 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	9
Precautionary Statements:	P273-P280-P302+P352+P312-P305+P351+P338+P310-P312-P362+P364-P391-P501	UN#:	3077
Hazard Statements:	H303-H312-H318-H411	Packing Group:	Ⅲ
GHS Pictogram:

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