(R)-N-[5-(2-Bromo-1-hydroxyethyl)-2-(phenylmethoxy)phenyl]formamide

Introduction

CAS No. :	201677-59-0	MDL No. :	MFCD11053534
Formula :	C16H16BrNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HKSUZIIGCSOMPX-HNNXBMFYSA-N
M.W :	350.21	Pubchem ID :	11142645
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.19
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	86.12
TPSA :	58.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.74
Log Po/w (XLOGP3) :	2.49
Log Po/w (WLOGP) :	2.6
Log Po/w (MLOGP) :	2.82
Log Po/w (SILICOS-IT) :	3.41
Consensus Log Po/w :	2.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.54
Solubility :	0.101 mg/ml ; 0.000288 mol/l
Class :	Soluble
Log S (Ali) :	-3.36
Solubility :	0.151 mg/ml ; 0.000432 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.75
Solubility :	0.000621 mg/ml ; 0.00000177 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.95

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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