(9H-Fluoren-9-yl)methyl hydroxycarbamate

Introduction

CAS No. :	190656-01-0	MDL No. :	MFCD01862911
Formula :	C15H13NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HHNJBGORPSTJDX-UHFFFAOYSA-N
M.W :	255.27	Pubchem ID :	5062222
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	69.71
TPSA :	58.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.33
Log Po/w (XLOGP3) :	2.8
Log Po/w (WLOGP) :	2.91
Log Po/w (MLOGP) :	2.5
Log Po/w (SILICOS-IT) :	2.01
Consensus Log Po/w :	2.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.39
Solubility :	0.104 mg/ml ; 0.000407 mol/l
Class :	Soluble
Log S (Ali) :	-3.69
Solubility :	0.0525 mg/ml ; 0.000206 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.53
Solubility :	0.00752 mg/ml ; 0.0000294 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.14

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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