Benzyl (1-(hydroxymethyl)cyclopropyl)carbamate

Introduction

CAS No. :	103500-22-7	MDL No. :	MFCD16294221
Formula :	C12H15NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VAZQQRNYILEOGE-UHFFFAOYSA-N
M.W :	221.25	Pubchem ID :	22178711
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	59.0
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) :	-6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	1.13
Log Po/w (WLOGP) :	1.22
Log Po/w (MLOGP) :	1.14
Log Po/w (SILICOS-IT) :	1.68
Consensus Log Po/w :	1.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.81
Solubility :	3.47 mg/ml ; 0.0157 mol/l
Class :	Very soluble
Log S (Ali) :	-1.95
Solubility :	2.46 mg/ml ; 0.0111 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.2
Solubility :	0.14 mg/ml ; 0.000632 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.13

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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