(R)-(9H-Fluoren-9-yl)methyl (1-chloro-4-methyl-1-oxopentan-2-yl)carbamate

Introduction

CAS No. :	198544-60-4	MDL No. :	MFCD00235819
Formula :	C21H22ClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IAWFVICGSTUKMS-LJQANCHMSA-N
M.W :	371.86	Pubchem ID :	56777281
Synonyms :		Chemical Name :	(R)-(9H-Fluoren-9-yl)methyl (1-chloro-4-methyl-1-oxopentan-2-yl)carbamate

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	8
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	102.82
TPSA :	55.4 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) :	-4.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.13
Log Po/w (XLOGP3) :	5.36
Log Po/w (WLOGP) :	4.71
Log Po/w (MLOGP) :	3.24
Log Po/w (SILICOS-IT) :	4.67
Consensus Log Po/w :	4.22

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.34
Solubility :	0.00172 mg/ml ; 0.00000461 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.28
Solubility :	0.000197 mg/ml ; 0.000000529 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.89
Solubility :	0.0000482 mg/ml ; 0.00000013 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.91

Signal Word:	Danger	Class:	6.1,8
Precautionary Statements:	P260-P264-P270-P271-P280-P301+P330+P331-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P310-P403+P233-P405-P501	UN#:	2928
Hazard Statements:	H301-H311-H314-H331	Packing Group:	Ⅱ
GHS Pictogram:

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