3-Chloro-4-morpholinobenzaldehyde

Introduction

CAS No. :	886500-23-8	MDL No. :	MFCD06740107
Formula :	C11H12ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PUYGMNZNDICVPO-UHFFFAOYSA-N
M.W :	225.67	Pubchem ID :	7148604
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.57
TPSA :	29.54 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) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	1.76
Log Po/w (WLOGP) :	1.61
Log Po/w (MLOGP) :	1.31
Log Po/w (SILICOS-IT) :	2.72
Consensus Log Po/w :	1.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.51
Solubility :	0.694 mg/ml ; 0.00308 mol/l
Class :	Soluble
Log S (Ali) :	-2.0
Solubility :	2.27 mg/ml ; 0.01 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.15
Solubility :	0.158 mg/ml ; 0.0007 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.68

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338-P304+P340-P405-P501	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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