(9H-Fluoren-9-yl)methyl (2-bromoethyl)carbamate

Introduction

CAS No. :	340187-12-4	MDL No. :	MFCD00797866
Formula :	C17H16BrNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GDIPNIOJNLDDRP-UHFFFAOYSA-N
M.W :	346.22	Pubchem ID :	2759174
Synonyms :		Chemical Name :	(9H-Fluoren-9-yl)methyl (2-bromoethyl)carbamate

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.24
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	86.46
TPSA :	38.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.08
Log Po/w (XLOGP3) :	4.05
Log Po/w (WLOGP) :	3.92
Log Po/w (MLOGP) :	3.38
Log Po/w (SILICOS-IT) :	3.92
Consensus Log Po/w :	3.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.56
Solubility :	0.00943 mg/ml ; 0.0000272 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.56
Solubility :	0.00956 mg/ml ; 0.0000276 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.73
Solubility :	0.0000651 mg/ml ; 0.000000188 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.38

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

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