3-(Bromomethyl)benzaldehyde

Introduction

CAS No. :	82072-23-9	MDL No. :	MFCD06797497
Formula :	C8H7BrO	Boiling Point :	-
Linear Structure Formula :	C6H4(C(O)H)CH2Br	InChI Key :	OEPGAYXSRGROSQ-UHFFFAOYSA-N
M.W :	199.05	Pubchem ID :	7127825
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 :	44.67
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) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	2.14
Log Po/w (WLOGP) :	2.24
Log Po/w (MLOGP) :	2.25
Log Po/w (SILICOS-IT) :	2.99
Consensus Log Po/w :	2.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.73
Solubility :	0.367 mg/ml ; 0.00184 mol/l
Class :	Soluble
Log S (Ali) :	-2.13
Solubility :	1.47 mg/ml ; 0.00741 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.61
Solubility :	0.0492 mg/ml ; 0.000247 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.49

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P362+P364-P405-P501	UN#:	3261
Hazard Statements:	H302+H312-H314	Packing Group:	Ⅲ
GHS Pictogram:

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