4-(Chloromethyl)benzaldehyde

Introduction

CAS No. :	73291-09-5	MDL No. :	MFCD00191396
Formula :	C8H7ClO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FNIFQOISPAAFQF-UHFFFAOYSA-N
M.W :	154.59	Pubchem ID :	357877
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.59
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) :	-5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.64
Log Po/w (XLOGP3) :	2.01
Log Po/w (WLOGP) :	2.09
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	2.95
Consensus Log Po/w :	2.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.38
Solubility :	0.649 mg/ml ; 0.0042 mol/l
Class :	Soluble
Log S (Ali) :	-2.0
Solubility :	1.56 mg/ml ; 0.0101 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.35
Solubility :	0.0689 mg/ml ; 0.000446 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.02

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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