2-Amino-3-bromobenzaldehyde

Introduction

CAS No. :	145123-24-6	MDL No. :	MFCD18389339
Formula :	C7H6BrNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WLBVFJUXKRSWJC-UHFFFAOYSA-N
M.W :	200.03	Pubchem ID :	10081484
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.93
TPSA :	43.09 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) :	-6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.43
Log Po/w (XLOGP3) :	1.95
Log Po/w (WLOGP) :	1.85
Log Po/w (MLOGP) :	1.55
Log Po/w (SILICOS-IT) :	1.94
Consensus Log Po/w :	1.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.69
Solubility :	0.412 mg/ml ; 0.00206 mol/l
Class :	Soluble
Log S (Ali) :	-2.48
Solubility :	0.663 mg/ml ; 0.00331 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.84
Solubility :	0.286 mg/ml ; 0.00143 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.17

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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