3-Chloro-4-(1H-imidazol-1-yl)benzaldehyde

Introduction

CAS No. :	870837-48-2	MDL No. :	MFCD11656796
Formula :	C10H7ClN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YRLOTOVVZIPPHC-UHFFFAOYSA-N
M.W :	206.63	Pubchem ID :	23629424
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.96
TPSA :	34.89 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) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	1.76
Log Po/w (WLOGP) :	2.34
Log Po/w (MLOGP) :	1.23
Log Po/w (SILICOS-IT) :	2.28
Consensus Log Po/w :	1.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.68
Solubility :	0.432 mg/ml ; 0.00209 mol/l
Class :	Soluble
Log S (Ali) :	-2.11
Solubility :	1.6 mg/ml ; 0.00776 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.5
Solubility :	0.0656 mg/ml ; 0.000318 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.57

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

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