22065-85-6|1-Benzylpiperidine-4-carbaldehyde

Introduction

CAS No. :	22065-85-6	MDL No. :	MFCD02258902
Formula :	C13H17NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SGIBOXBBPQRZDM-UHFFFAOYSA-N
M.W :	203.28	Pubchem ID :	89584
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	65.15
TPSA :	20.31 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.17
Log Po/w (XLOGP3) :	1.71
Log Po/w (WLOGP) :	1.56
Log Po/w (MLOGP) :	1.93
Log Po/w (SILICOS-IT) :	2.64
Consensus Log Po/w :	2.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.28
Solubility :	1.08 mg/ml ; 0.0053 mol/l
Class :	Soluble
Log S (Ali) :	-1.75
Solubility :	3.6 mg/ml ; 0.0177 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.25
Solubility :	0.114 mg/ml ; 0.000562 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.55

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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